Jump to
S2C1
Energy calculated at mPW1PW91/aug-cc-pVTZ
| hartrees |
Energy at 0K | -473.408351 |
Energy at 298.15K | |
HF Energy | -473.408351 |
Nuclear repulsion energy | 45.517011 |
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 mPW1PW91/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.496 |
O2 |
0.000 |
0.000 |
-0.992 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.506 |
|
|
|
2 |
O |
-0.506 |
|
|
|
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 |
1.522 |
1.522 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.552 |
0.000 |
0.000 |
y |
0.000 |
-17.552 |
0.000 |
z |
0.000 |
0.000 |
-18.364 |
|
Traceless |
| x | y | z |
x |
0.406 |
0.000 |
0.000 |
y |
0.000 |
0.406 |
0.000 |
z |
0.000 |
0.000 |
-0.812 |
|
Polar |
3z2-r2 | -1.624 |
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 |
2.926 |
0.000 |
0.000 |
y |
0.000 |
2.926 |
0.000 |
z |
0.000 |
0.000 |
4.387 |
<r2> (average value of r
2) Å
2
<r2> |
22.942 |
(<r2>)1/2 |
4.790 |
Jump to
S1C1
Energy calculated at mPW1PW91/aug-cc-pVTZ
| hartrees |
Energy at 0K | -473.359215 |
Energy at 298.15K | |
HF Energy | -473.359215 |
Nuclear repulsion energy | 45.472059 |
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 mPW1PW91/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.497 |
O2 |
0.000 |
0.000 |
-0.993 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.494 |
|
|
|
2 |
O |
-0.494 |
|
|
|
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 |
1.415 |
1.415 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.760 |
0.000 |
0.000 |
y |
0.000 |
-19.753 |
0.000 |
z |
0.000 |
0.000 |
-18.532 |
|
Traceless |
| x | y | z |
x |
3.382 |
0.000 |
0.000 |
y |
0.000 |
-2.607 |
0.000 |
z |
0.000 |
0.000 |
-0.775 |
|
Polar |
3z2-r2 | -1.551 |
x2-y2 | 3.993 |
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 |
2.718 |
0.000 |
0.000 |
y |
0.000 |
3.408 |
0.000 |
z |
0.000 |
0.000 |
4.282 |
<r2> (average value of r
2) Å
2
<r2> |
23.086 |
(<r2>)1/2 |
4.805 |