Jump to
S2C1
Energy calculated at HSEh1PBE/aug-cc-pCVTZ
| hartrees |
Energy at 0K | -473.225352 |
Energy at 298.15K | |
HF Energy | -473.225352 |
Nuclear repulsion energy | 45.763005 |
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 HSEh1PBE/aug-cc-pCVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.493 |
O2 |
0.000 |
0.000 |
-0.987 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.472 |
|
|
|
2 |
O |
-0.472 |
|
|
|
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 |
1.506 |
1.506 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.570 |
0.000 |
0.000 |
y |
0.000 |
-17.570 |
0.000 |
z |
0.000 |
0.000 |
-18.404 |
|
Traceless |
| x | y | z |
x |
0.417 |
0.000 |
0.000 |
y |
0.000 |
0.417 |
0.000 |
z |
0.000 |
0.000 |
-0.834 |
|
Polar |
3z2-r2 | -1.669 |
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 |
2.943 |
0.000 |
0.000 |
y |
0.000 |
2.943 |
0.000 |
z |
0.000 |
0.000 |
4.344 |
<r2> (average value of r
2) Å
2
<r2> |
22.831 |
(<r2>)1/2 |
4.778 |
Jump to
S1C1
Energy calculated at HSEh1PBE/aug-cc-pCVTZ
| hartrees |
Energy at 0K | -473.176272 |
Energy at 298.15K | |
HF Energy | -473.176272 |
Nuclear repulsion energy | 45.706914 |
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 HSEh1PBE/aug-cc-pCVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.494 |
O2 |
0.000 |
0.000 |
-0.988 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.456 |
|
|
|
2 |
O |
-0.456 |
|
|
|
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 |
1.389 |
1.389 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.772 |
0.000 |
0.000 |
y |
0.000 |
-19.799 |
0.000 |
z |
0.000 |
0.000 |
-18.562 |
|
Traceless |
| x | y | z |
x |
3.409 |
0.000 |
0.000 |
y |
0.000 |
-2.632 |
0.000 |
z |
0.000 |
0.000 |
-0.777 |
|
Polar |
3z2-r2 | -1.554 |
x2-y2 | 4.027 |
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 |
2.731 |
0.000 |
0.000 |
y |
0.000 |
3.447 |
0.000 |
z |
0.000 |
0.000 |
4.259 |
<r2> (average value of r
2) Å
2
<r2> |
22.983 |
(<r2>)1/2 |
4.794 |