Jump to
S2C1
Energy calculated at mPW1PW91/3-21G*
| hartrees |
Energy at 0K | -471.069053 |
Energy at 298.15K | |
HF Energy | -471.069053 |
Nuclear repulsion energy | 44.400039 |
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 mPW1PW91/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.509 |
O2 |
0.000 |
0.000 |
-1.017 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.305 |
|
|
|
2 |
O |
-0.305 |
|
|
|
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 |
1.372 |
1.372 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.365 |
0.000 |
0.000 |
y |
0.000 |
-17.365 |
0.000 |
z |
0.000 |
0.000 |
-17.885 |
|
Traceless |
| x | y | z |
x |
0.260 |
0.000 |
0.000 |
y |
0.000 |
0.260 |
0.000 |
z |
0.000 |
0.000 |
-0.520 |
|
Polar |
3z2-r2 | -1.039 |
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 |
1.340 |
0.000 |
0.000 |
y |
0.000 |
1.340 |
0.000 |
z |
0.000 |
0.000 |
3.261 |
<r2> (average value of r
2) Å
2
<r2> |
23.367 |
(<r2>)1/2 |
4.834 |
Jump to
S1C1
Energy calculated at mPW1PW91/3-21G*
| hartrees |
Energy at 0K | -471.018341 |
Energy at 298.15K | |
HF Energy | -471.018341 |
Nuclear repulsion energy | 44.391630 |
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 mPW1PW91/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.509 |
O2 |
0.000 |
0.000 |
-1.017 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.324 |
|
|
|
2 |
O |
-0.324 |
|
|
|
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 |
1.487 |
1.487 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.243 |
0.000 |
0.000 |
y |
0.000 |
-15.520 |
0.000 |
z |
0.000 |
0.000 |
-17.966 |
|
Traceless |
| x | y | z |
x |
-2.500 |
0.000 |
0.000 |
y |
0.000 |
3.085 |
0.000 |
z |
0.000 |
0.000 |
-0.585 |
|
Polar |
3z2-r2 | -1.169 |
x2-y2 | -3.723 |
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 |
1.232 |
0.000 |
0.000 |
y |
0.000 |
1.378 |
0.000 |
z |
0.000 |
0.000 |
3.009 |
<r2> (average value of r
2) Å
2
<r2> |
23.395 |
(<r2>)1/2 |
4.837 |