Jump to
S2C1
Energy calculated at B3LYP/aug-cc-pVTZ
| hartrees |
Energy at 0K | -473.430123 |
Energy at 298.15K | |
HF Energy | -473.430123 |
Nuclear repulsion energy | 45.175920 |
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 B3LYP/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.500 |
O2 |
0.000 |
0.000 |
-1.000 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.511 |
|
|
|
2 |
O |
-0.511 |
|
|
|
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 |
1.559 |
1.559 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.707 |
0.000 |
0.000 |
y |
0.000 |
-17.707 |
0.000 |
z |
0.000 |
0.000 |
-18.535 |
|
Traceless |
| x | y | z |
x |
0.414 |
0.000 |
0.000 |
y |
0.000 |
0.414 |
0.000 |
z |
0.000 |
0.000 |
-0.828 |
|
Polar |
3z2-r2 | -1.657 |
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 |
2.983 |
0.000 |
0.000 |
y |
0.000 |
2.983 |
0.000 |
z |
0.000 |
0.000 |
4.481 |
<r2> (average value of r
2) Å
2
<r2> |
23.222 |
(<r2>)1/2 |
4.819 |
Jump to
S1C1
Energy calculated at B3LYP/aug-cc-pVTZ
| hartrees |
Energy at 0K | -473.384886 |
Energy at 298.15K | |
HF Energy | -473.384886 |
Nuclear repulsion energy | 45.166555 |
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 B3LYP/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.500 |
O2 |
0.000 |
0.000 |
-1.000 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.499 |
|
|
|
2 |
O |
-0.499 |
|
|
|
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 |
1.461 |
1.461 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.909 |
0.000 |
0.000 |
y |
0.000 |
-19.915 |
0.000 |
z |
0.000 |
0.000 |
-18.734 |
|
Traceless |
| x | y | z |
x |
3.416 |
0.000 |
0.000 |
y |
0.000 |
-2.594 |
0.000 |
z |
0.000 |
0.000 |
-0.822 |
|
Polar |
3z2-r2 | -1.645 |
x2-y2 | 4.007 |
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 |
2.765 |
0.000 |
0.000 |
y |
0.000 |
3.480 |
0.000 |
z |
0.000 |
0.000 |
4.380 |
<r2> (average value of r
2) Å
2
<r2> |
23.353 |
(<r2>)1/2 |
4.833 |