Jump to
S2C1
Energy calculated at B3LYP/6-31G
| hartrees |
Energy at 0K | -796.312703 |
Energy at 298.15K | -796.312565 |
HF Energy | -796.312703 |
Nuclear repulsion energy | 65.761019 |
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 D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
1.030 |
S2 |
0.000 |
0.000 |
-1.030 |
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 |
0.000 |
|
|
|
2 |
S |
0.000 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.188 |
0.000 |
0.000 |
y |
0.000 |
-26.188 |
0.000 |
z |
0.000 |
0.000 |
-25.886 |
|
Traceless |
| x | y | z |
x |
-0.151 |
0.000 |
0.000 |
y |
0.000 |
-0.151 |
0.000 |
z |
0.000 |
0.000 |
0.301 |
|
Polar |
3z2-r2 | 0.603 |
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 |
1.740 |
0.000 |
0.000 |
y |
0.000 |
1.740 |
0.000 |
z |
0.000 |
0.000 |
8.906 |
<r2> (average value of r
2) Å
2
<r2> |
50.243 |
(<r2>)1/2 |
7.088 |
Jump to
S1C1
Energy calculated at B3LYP/6-31G
| hartrees |
Energy at 0K | -796.275840 |
Energy at 298.15K | -796.275697 |
Nuclear repulsion energy | 65.638707 |
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 D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
1.032 |
S2 |
0.000 |
0.000 |
-1.032 |
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 |
0.000 |
|
|
|
2 |
S |
0.000 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.830 |
0.000 |
0.000 |
y |
0.000 |
-23.731 |
0.000 |
z |
0.000 |
0.000 |
-25.973 |
|
Traceless |
| x | y | z |
x |
-3.978 |
0.000 |
0.000 |
y |
0.000 |
3.671 |
0.000 |
z |
0.000 |
0.000 |
0.307 |
|
Polar |
3z2-r2 | 0.614 |
x2-y2 | -5.099 |
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 |
1.437 |
0.000 |
0.000 |
y |
0.000 |
1.848 |
0.000 |
z |
0.000 |
0.000 |
8.133 |
<r2> (average value of r
2) Å
2
<r2> |
50.427 |
(<r2>)1/2 |
7.101 |