## AlS

 AL1 = S2
The multiplicity is 2.

## Atomic Charges and Dipole Moment

AL1 charge= 0.493
S2 charge=-0.493
with a dipole moment of 3.73938 Debye

## Bond Lengths:

between AL1 and S2: distance=2.069 ang___

## Bond Orders (Mulliken):

between AL1 and S2: order=1.811___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for Al1-S2 with 1.0000 electrons
__has 17.04% Al 1 character in a sp2.83 d0.05 hybrid
__has 82.96% S 2 character in a sp2.25 hybrid

12. A lone pair orbital for Al1 with 0.9977 electrons

15. A lone pair orbital for S2 with 0.9978 electrons

16. A lone pair orbital for S2 with 0.9159 electrons
__made from a p-pi orbital ( 99.74% p 0.26% d)

17. A lone pair orbital for S2 with 0.9159 electrons
__made from a p-pi orbital ( 99.74% p 0.26% d)

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

#### Up Electrons

1. A bonding orbital for Al1-S2 with 1.0000 electrons
__has 47.01% Al 1 character in a sp0.05 hybrid
__has 52.99% S 2 character in a s0.17 p3 hybrid

15. A lone pair orbital for S2 with 0.9785 electrons

16. A lone pair orbital for S2 with 0.9173 electrons
__made from a p-pi orbital ( 99.76% p 0.24% d)

17. A lone pair orbital for S2 with 0.9173 electrons
__made from a p-pi orbital ( 99.76% p 0.24% d)

-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 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. Only the spin up electron orbital energies are given.

19 ----- 2.123

18 ----- -0.228

17 ----- -2.643 16 ----- -2.643

15 -^--- -6.283 14 -^-v- -6.284
13 -^-v- -6.360

12 -^-v- -9.211

11 -^-v- -16.54

10 -^-v- -70.35

9 -^-v- -70.55 8 -^-v- -70.55

7 -^-v- -107.7

6 -^-v- -154.2 5 -^-v- -154.2

4 -^-v- -154.3

3 -^-v- -207.1

2 -^-v- -1501.

1 -^-v- -2386.

## 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 = -640.6774187873 Hartrees