H3 | S1 - O2 \ O4
The multiplicity is 2.

## Atomic Charges and Dipole Moment

S1 charge=-0.066
O2 charge=-0.034
H3 charge= 0.186
O4 charge=-0.084
with a dipole moment of 2.20058 Debye

## Bond Lengths:

between S1 and O2: distance=1.948 ang___ between S1 and H3: distance=1.365 ang___
between S1 and O4: distance=2.770 ang___ between O2 and O4: distance=1.278 ang___

## Bond Angles:

for H3-S1-O2: angle=88.17 deg___ for O4-O2-S1: angle=116.7 deg___

## Bond Orders (Mulliken):

between S1 and O2: order=0.687___ between S1 and H3: order=0.951___
between S1 and O4: order=0.099___ between O2 and O4: order=1.069___

## 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 S1-O2 with 0.9955 electrons
__has 34.19% S 1 character in a s0.17 p3 hybrid
__has 65.81% O 2 character in a s0.27 p3 hybrid

2. A bonding orbital for S1-H3 with 0.9958 electrons
__has 55.56% S 1 character in a s0.47 p3 hybrid
__has 44.44% H 3 character in a s orbital

3. A bonding orbital for O2-O4 with 0.9986 electrons
__has 51.88% O 2 character in a s0.72 p3 hybrid
__has 48.12% O 4 character in a s0.56 p3 hybrid

11. A lone pair orbital for S1 with 0.9997 electrons

12. A lone pair orbital for S1 with 0.9995 electrons

13. A lone pair orbital for O2 with 0.9992 electrons

14. A lone pair orbital for O2 with 0.9972 electrons

15. A lone pair orbital for O4 with 0.9993 electrons

16. A lone pair orbital for O4 with 0.9984 electrons
__made from a p-pi orbital ( 99.98% p)

17. A lone pair orbital for O4 with 0.9653 electrons
__made from a s0.17 p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 O 4 -

#### Up Electrons

1. A bonding orbital for S1-O2 with 0.9948 electrons
__has 27.10% S 1 character in a s0.14 p3 hybrid
__has 72.90% O 2 character in a s0.41 p3 hybrid

2. A bonding orbital for S1-H3 with 0.9955 electrons
__has 55.45% S 1 character in a s0.49 p3 hybrid
__has 44.55% H 3 character in a s orbital

3. A bonding orbital for O2-O4 with 0.9965 electrons
__has 56.15% O 2 character in a s0.85 p3 hybrid
__has 43.85% O 4 character in a s0.65 p3 hybrid

4. A bonding orbital for O2-O4 with 0.9983 electrons
__has 84.13% O 2 character in a p3 hybrid
__has 15.87% O 4 character in a p3 hybrid

12. A lone pair orbital for S1 with 0.9996 electrons

13. A lone pair orbital for S1 with 0.9963 electrons

14. A lone pair orbital for O2 with 0.9989 electrons

15. A lone pair orbital for O4 with 0.9988 electrons

16. A lone pair orbital for O4 with 0.9692 electrons
__made from a s0.21 p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 O 4 -

#### Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of the second lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 82, for S1-O2 is 51.9 kJ/mol.

## 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.

21 ----- 5.195

20 ----- 1.480

19 ----- -0.424

18 ----- -4.458

17 -^--- -6.182

16 -^-v- -7.261

15 -^-v- -7.449

14 -^-v- -10.26

13 -^-v- -12.67

12 -^-v- -12.78

11 -^-v- -13.43

10 -^-v- -18.05

9 -^-v- -21.23

8 -^-v- -31.12

7 -^-v- -156.0

6 -^-v- -156.4

5 -^-v- -156.5

4 -^-v- -209.2

3 -^-v- -509.2

2 -^-v- -511.2

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 = -549.1944103513 Hartrees