Jump to
S2C1
Energy calculated at HF/cc-pVQZ
| hartrees |
Energy at 0K | -795.106024 |
Energy at 298.15K | -795.105984 |
HF Energy | -795.106024 |
Nuclear repulsion energy | 72.594749 |
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 HF/cc-pVQZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.933 |
S2 |
0.000 |
0.000 |
-0.933 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ
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 |
-26.045 |
0.000 |
0.000 |
y |
0.000 |
-26.045 |
0.000 |
z |
0.000 |
0.000 |
-24.249 |
|
Traceless |
| x | y | z |
x |
-0.898 |
0.000 |
0.000 |
y |
0.000 |
-0.898 |
0.000 |
z |
0.000 |
0.000 |
1.797 |
|
Polar |
3z2-r2 | 3.594 |
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 |
3.811 |
0.000 |
0.000 |
y |
0.000 |
3.811 |
0.000 |
z |
0.000 |
0.000 |
9.020 |
<r2> (average value of r
2) Å
2
<r2> |
43.752 |
(<r2>)1/2 |
6.615 |
Jump to
S1C1
Energy calculated at HF/cc-pVQZ
| hartrees |
Energy at 0K | -795.051407 |
Energy at 298.15K | -795.051366 |
Nuclear repulsion energy | 72.614243 |
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 HF/cc-pVQZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.933 |
S2 |
0.000 |
0.000 |
-0.933 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ
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 |
-23.791 |
0.000 |
0.000 |
y |
0.000 |
-28.671 |
0.000 |
z |
0.000 |
0.000 |
-24.487 |
|
Traceless |
| x | y | z |
x |
2.788 |
0.000 |
0.000 |
y |
0.000 |
-4.533 |
0.000 |
z |
0.000 |
0.000 |
1.744 |
|
Polar |
3z2-r2 | 3.488 |
x2-y2 | 4.881 |
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 |
3.710 |
0.000 |
0.000 |
y |
0.000 |
3.937 |
0.000 |
z |
0.000 |
0.000 |
8.100 |
<r2> (average value of r
2) Å
2
<r2> |
43.864 |
(<r2>)1/2 |
6.623 |