Jump to
S2C1
Energy calculated at wB97X-D/Def2TZVPP
| hartrees |
Energy at 0K | -473.380140 |
Energy at 298.15K | |
HF Energy | -473.380140 |
Nuclear repulsion energy | 45.871526 |
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 wB97X-D/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.492 |
O2 |
0.000 |
0.000 |
-0.984 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.286 |
|
|
|
2 |
O |
-0.286 |
|
|
|
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 |
1.597 |
1.597 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.355 |
0.000 |
0.000 |
y |
0.000 |
-17.355 |
0.000 |
z |
0.000 |
0.000 |
-18.130 |
|
Traceless |
| x | y | z |
x |
0.387 |
0.000 |
0.000 |
y |
0.000 |
0.387 |
0.000 |
z |
0.000 |
0.000 |
-0.775 |
|
Polar |
3z2-r2 | -1.550 |
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 |
2.011 |
0.000 |
0.000 |
y |
0.000 |
2.011 |
0.000 |
z |
0.000 |
0.000 |
3.871 |
<r2> (average value of r
2) Å
2
<r2> |
22.630 |
(<r2>)1/2 |
4.757 |
Jump to
S1C1
Energy calculated at wB97X-D/Def2TZVPP
| hartrees |
Energy at 0K | -473.335022 |
Energy at 298.15K | |
HF Energy | -473.335022 |
Nuclear repulsion energy | 45.885817 |
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 wB97X-D/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.492 |
O2 |
0.000 |
0.000 |
-0.984 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.281 |
|
|
|
2 |
O |
-0.281 |
|
|
|
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 |
1.537 |
1.537 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.526 |
0.000 |
0.000 |
y |
0.000 |
-19.516 |
0.000 |
z |
0.000 |
0.000 |
-18.200 |
|
Traceless |
| x | y | z |
x |
3.332 |
0.000 |
0.000 |
y |
0.000 |
-2.653 |
0.000 |
z |
0.000 |
0.000 |
-0.679 |
|
Polar |
3z2-r2 | -1.359 |
x2-y2 | 3.990 |
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 |
1.972 |
0.000 |
0.000 |
y |
0.000 |
2.020 |
0.000 |
z |
0.000 |
0.000 |
3.667 |
<r2> (average value of r
2) Å
2
<r2> |
22.706 |
(<r2>)1/2 |
4.765 |