## CS

 C1 E S2
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

C1 charge=-0.242
S2 charge= 0.242
with a dipole moment of 1.87321 Debye

## Bond Lengths:

between C1 and S2: distance=1.558 ang___

## Bond Orders (Mulliken):

between C1 and S2: order=2.471___

## Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-S2 with 2.0000 electrons
__has 48.07% C 1 character in a sp2.50 hybrid
__has 51.93% S 2 character in a sp2.55 hybrid

2. A bonding orbital for C1-S2 with 2.0000 electrons
__has 26.99% C 1 character in a p-pi orbital ( 99.29% p 0.71% d)
__has 73.01% S 2 character in a p-pi orbital ( 99.46% p 0.54% d)

3. A bonding orbital for C1-S2 with 2.0000 electrons
__has 26.99% C 1 character in a p-pi orbital ( 99.29% p 0.71% d)
__has 73.01% S 2 character in a p-pi orbital ( 99.46% p 0.54% d)

10. A lone pair orbital for C1 with 1.9961 electrons

11. A lone pair orbital for S2 with 1.9941 electrons

-With core pairs on: C 1 S 2 S 2 S 2 S 2 S 2 -

## Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v.

15 ----- 4.239

14 ----- 1.255

13 ----- -3.507 12 ----- -3.508

11 -^-v- -7.391

10 -^-v- -8.975 9 -^-v- -8.976

8 -^-v- -13.00

7 -^-v- -20.86

6 -^-v- -156.3
5 -^-v- -156.4 4 -^-v- -156.4

3 -^-v- -209.3

2 -^-v- -269.1

1 -^-v- -2388.

## Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -436.2626638538 Hartrees