Jump to
S2C1
Energy calculated at B3LYP/6-31G
| hartrees |
Energy at 0K | -473.293522 |
Energy at 298.15K | |
HF Energy | -473.293522 |
Nuclear repulsion energy | 41.366206 |
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/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.546 |
O2 |
0.000 |
0.000 |
-1.092 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.392 |
|
|
|
2 |
O |
-0.392 |
|
|
|
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 |
1.625 |
1.625 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.678 |
0.000 |
0.000 |
y |
0.000 |
-17.678 |
0.000 |
z |
0.000 |
0.000 |
-18.733 |
|
Traceless |
| x | y | z |
x |
0.527 |
0.000 |
0.000 |
y |
0.000 |
0.527 |
0.000 |
z |
0.000 |
0.000 |
-1.055 |
|
Polar |
3z2-r2 | -2.109 |
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 |
1.248 |
0.000 |
0.000 |
y |
0.000 |
1.248 |
0.000 |
z |
0.000 |
0.000 |
4.116 |
<r2> (average value of r
2) Å
2
<r2> |
25.561 |
(<r2>)1/2 |
5.056 |
Jump to
S1C1
Energy calculated at B3LYP/6-31G
| hartrees |
Energy at 0K | -473.246196 |
Energy at 298.15K | |
HF Energy | -473.246196 |
Nuclear repulsion energy | 41.352253 |
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/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.546 |
O2 |
0.000 |
0.000 |
-1.092 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.415 |
|
|
|
2 |
O |
-0.415 |
|
|
|
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 |
1.770 |
1.770 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.808 |
0.000 |
0.000 |
y |
0.000 |
-19.584 |
0.000 |
z |
0.000 |
0.000 |
-18.881 |
|
Traceless |
| x | y | z |
x |
3.424 |
0.000 |
0.000 |
y |
0.000 |
-2.239 |
0.000 |
z |
0.000 |
0.000 |
-1.185 |
|
Polar |
3z2-r2 | -2.371 |
x2-y2 | 3.775 |
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 |
1.311 |
0.000 |
0.000 |
y |
0.000 |
1.059 |
0.000 |
z |
0.000 |
0.000 |
3.758 |
<r2> (average value of r
2) Å
2
<r2> |
25.609 |
(<r2>)1/2 |
5.061 |