Jump to
S2C1
Energy calculated at PBEPBE/6-31G*
| hartrees |
Energy at 0K | -795.992904 |
Energy at 298.15K | -795.992808 |
HF Energy | -795.992904 |
Nuclear repulsion energy | 69.989607 |
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 PBEPBE/6-31G*
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.968 |
S2 |
0.000 |
0.000 |
-0.968 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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 |
-25.787 |
0.000 |
0.000 |
y |
0.000 |
-25.787 |
0.000 |
z |
0.000 |
0.000 |
-24.596 |
|
Traceless |
| x | y | z |
x |
-0.596 |
0.000 |
0.000 |
y |
0.000 |
-0.596 |
0.000 |
z |
0.000 |
0.000 |
1.191 |
|
Polar |
3z2-r2 | 2.383 |
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 |
2.301 |
0.000 |
0.000 |
y |
0.000 |
2.301 |
0.000 |
z |
0.000 |
0.000 |
7.803 |
<r2> (average value of r
2) Å
2
<r2> |
45.830 |
(<r2>)1/2 |
6.770 |
Jump to
S1C1
Energy calculated at PBEPBE/6-31G*
| hartrees |
Energy at 0K | -795.956060 |
Energy at 298.15K | -795.955961 |
Nuclear repulsion energy | 69.870969 |
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 PBEPBE/6-31G*
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.969 |
S2 |
0.000 |
0.000 |
-0.969 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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 |
-23.330 |
0.000 |
0.000 |
y |
0.000 |
-28.434 |
0.000 |
z |
0.000 |
0.000 |
-24.653 |
|
Traceless |
| x | y | z |
x |
3.214 |
0.000 |
0.000 |
y |
0.000 |
-4.443 |
0.000 |
z |
0.000 |
0.000 |
1.230 |
|
Polar |
3z2-r2 | 2.459 |
x2-y2 | 5.105 |
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 |
2.253 |
0.000 |
0.000 |
y |
0.000 |
2.301 |
0.000 |
z |
0.000 |
0.000 |
7.191 |
<r2> (average value of r
2) Å
2
<r2> |
45.983 |
(<r2>)1/2 |
6.781 |