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    The geometry of the structure shows a linearity among the atoms.  This property diminishes any molecular dipole moment.  Partial atomic charges are shown in Figure 1, where the carbon atom holds a negative partial charge and the two sulfur atoms (flanking the carbon on opposite sides of one another) are partially positive.  This indicates that there is greater electron density between the carbon atom and each sulfur atom.  

    The optimized geometry of the structure shows that the C-S bond lengths are equivalent in distance between nuclei.  The electrostatic potential is shown as an all-encompassing electric field surrounding the molecule.  The color gradient of the field represent the changes in the potential energy in relation to the charge distribution.  This attribute coincides with the partial atomic charges.

    The optimized geometry and double zeta valence (DZV) basis set were used to obtain the highest occupied molecular orbital (HOMO) for the molecule.  The balloon-like surfaces above and below each sulfur atom represents electron occupied pi-orbitals.  The figure represents the stage when the valence electrons are in the highest energy state.  As shown in Figure 2, the red and blue colored orbitals represent the difference in phase for each pi-orbital.

   
    Similar to the figure of the HOMO, the lowest unoccupied molecular orbital (LUMO) is shown using the optimized geometry and DZV basis set.  Molecular orbitals are shown surrounding all atoms in the molecule, which is consistent with the molecular orbital (MO) theory, where the LUMO is the lowest energy state of unoccupied orbitals.  According to the MO theory, delocalized electrons become excited and transition from the HOMO to the LUMO.  This transition energy can be approximated using the ab initio level of theory.

References:

1.     Mihalick, J. Gutow, J. Quantum Calculations 2016, p 1-12.  

2.     Chlorine. Chlorine, http://webbook.nist.gov/cgi/cbook.cgi?id=7782-50-5 (accessed Mar 3, 2016).

3.     Carbon disulfide. Carbon disulfide, http://webbook.nist.gov/cgi/cbook.cgi?id=75-15-0 (accessed Mar 2, 2016).

4.     Benzene, nitro-. Benzene, nitro-, http://webbook.nist.gov/cgi/cbook.cgi?id=c98953 (accessed Mar 3, 2016).

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