Jump to
S2C1
Energy calculated at PBEPBE/3-21G
| hartrees |
Energy at 0K | -792.058993 |
Energy at 298.15K | -792.058818 |
HF Energy | -792.058993 |
Nuclear repulsion energy | 64.664220 |
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/3-21G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
1.047 |
S2 |
0.000 |
0.000 |
-1.047 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G
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 |
-26.462 |
0.000 |
0.000 |
y |
0.000 |
-26.462 |
0.000 |
z |
0.000 |
0.000 |
-25.757 |
|
Traceless |
| x | y | z |
x |
-0.352 |
0.000 |
0.000 |
y |
0.000 |
-0.352 |
0.000 |
z |
0.000 |
0.000 |
0.705 |
|
Polar |
3z2-r2 | 1.410 |
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 |
1.522 |
0.000 |
0.000 |
y |
0.000 |
1.522 |
0.000 |
z |
0.000 |
0.000 |
8.571 |
<r2> (average value of r
2) Å
2
<r2> |
51.492 |
(<r2>)1/2 |
7.176 |
Jump to
S1C1
Energy calculated at PBEPBE/3-21G
| hartrees |
Energy at 0K | -792.021841 |
Energy at 298.15K | -792.021661 |
Nuclear repulsion energy | 64.486560 |
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/3-21G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
1.050 |
S2 |
0.000 |
0.000 |
-1.050 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G
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 |
-23.942 |
0.000 |
0.000 |
y |
0.000 |
-29.121 |
0.000 |
z |
0.000 |
0.000 |
-25.787 |
|
Traceless |
| x | y | z |
x |
3.512 |
0.000 |
0.000 |
y |
0.000 |
-4.256 |
0.000 |
z |
0.000 |
0.000 |
0.744 |
|
Polar |
3z2-r2 | 1.488 |
x2-y2 | 5.179 |
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 |
1.731 |
0.000 |
0.000 |
y |
0.000 |
1.103 |
0.000 |
z |
0.000 |
0.000 |
7.920 |
<r2> (average value of r
2) Å
2
<r2> |
51.721 |
(<r2>)1/2 |
7.192 |