Jump to
S2C1
Energy calculated at SVWN/6-31G**
| hartrees |
Energy at 0K | -471.919707 |
Energy at 298.15K | |
HF Energy | -471.919707 |
Nuclear repulsion energy | 44.637446 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at SVWN/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.506 |
O2 |
0.000 |
0.000 |
-1.012 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.329 |
|
|
|
2 |
O |
-0.329 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.445 |
1.445 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.418 |
0.000 |
0.000 |
y |
0.000 |
-17.418 |
0.000 |
z |
0.000 |
0.000 |
-17.774 |
|
Traceless |
| x | y | z |
x |
0.178 |
0.000 |
0.000 |
y |
0.000 |
0.178 |
0.000 |
z |
0.000 |
0.000 |
-0.356 |
|
Polar |
3z2-r2 | -0.712 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.604 |
0.000 |
0.000 |
y |
0.000 |
1.604 |
0.000 |
z |
0.000 |
0.000 |
3.437 |
<r2> (average value of r
2) Å
2
<r2> |
23.234 |
(<r2>)1/2 |
4.820 |
Jump to
S1C1
Energy calculated at SVWN/6-31G**
| hartrees |
Energy at 0K | -471.876508 |
Energy at 298.15K | |
HF Energy | -471.876508 |
Nuclear repulsion energy | 44.640448 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at SVWN/6-31G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.506 |
O2 |
0.000 |
0.000 |
-1.012 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.337 |
|
|
|
2 |
O |
-0.337 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.485 |
1.485 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.462 |
0.000 |
0.000 |
y |
0.000 |
-15.511 |
0.000 |
z |
0.000 |
0.000 |
-17.833 |
|
Traceless |
| x | y | z |
x |
-2.790 |
0.000 |
0.000 |
y |
0.000 |
3.136 |
0.000 |
z |
0.000 |
0.000 |
-0.346 |
|
Polar |
3z2-r2 | -0.693 |
x2-y2 | -3.951 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.604 |
0.000 |
0.000 |
y |
0.000 |
1.604 |
0.000 |
z |
0.000 |
0.000 |
3.437 |
<r2> (average value of r
2) Å
2
<r2> |
23.273 |
(<r2>)1/2 |
4.824 |