Jump to
S2C1
Energy calculated at TPSSh/STO-3G
| hartrees |
Energy at 0K | -467.939932 |
Energy at 298.15K | |
HF Energy | -467.939932 |
Nuclear repulsion energy | 42.279381 |
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 TPSSh/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.534 |
O2 |
0.000 |
0.000 |
-1.068 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.170 |
|
|
|
2 |
O |
-0.170 |
|
|
|
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 |
0.597 |
0.597 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.411 |
0.000 |
0.000 |
y |
0.000 |
0.411 |
0.000 |
z |
0.000 |
0.000 |
2.084 |
<r2> (average value of r
2) Å
2
<r2> |
23.137 |
(<r2>)1/2 |
4.810 |
Jump to
S1C1
Energy calculated at TPSSh/STO-3G
| hartrees |
Energy at 0K | -467.883723 |
Energy at 298.15K | |
HF Energy | -467.883723 |
Nuclear repulsion energy | 42.127817 |
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 TPSSh/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.536 |
O2 |
0.000 |
0.000 |
-1.072 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.186 |
|
|
|
2 |
O |
-0.186 |
|
|
|
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 |
0.749 |
0.749 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.094 |
0.000 |
0.000 |
y |
0.000 |
0.638 |
0.000 |
z |
0.000 |
0.000 |
1.953 |
<r2> (average value of r
2) Å
2
<r2> |
23.237 |
(<r2>)1/2 |
4.821 |