Jump to
S2C1
Energy calculated at LSDA/3-21G*
| hartrees |
Energy at 0K | -469.672454 |
Energy at 298.15K | -469.672441 |
HF Energy | -469.672454 |
Nuclear repulsion energy | 44.094954 |
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 LSDA/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.512 |
O2 |
0.000 |
0.000 |
-1.024 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.270 |
|
|
|
2 |
O |
-0.270 |
|
|
|
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 |
1.225 |
1.225 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.390 |
0.000 |
0.000 |
y |
0.000 |
-17.390 |
0.000 |
z |
0.000 |
0.000 |
-17.768 |
|
Traceless |
| x | y | z |
x |
0.189 |
0.000 |
0.000 |
y |
0.000 |
0.189 |
0.000 |
z |
0.000 |
0.000 |
-0.379 |
|
Polar |
3z2-r2 | -0.758 |
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 |
1.344 |
0.000 |
0.000 |
y |
0.000 |
1.344 |
0.000 |
z |
0.000 |
0.000 |
3.133 |
<r2> (average value of r
2) Å
2
<r2> |
23.525 |
(<r2>)1/2 |
4.850 |
Jump to
S1C1
Energy calculated at LSDA/3-21G*
| hartrees |
Energy at 0K | -469.627327 |
Energy at 298.15K | -469.627313 |
Nuclear repulsion energy | 44.121999 |
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 LSDA/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.512 |
O2 |
0.000 |
0.000 |
-1.023 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.291 |
|
|
|
2 |
O |
-0.291 |
|
|
|
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 |
1.350 |
1.350 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.532 |
0.000 |
0.000 |
y |
0.000 |
-19.244 |
0.000 |
z |
0.000 |
0.000 |
-17.855 |
|
Traceless |
| x | y | z |
x |
3.018 |
0.000 |
0.000 |
y |
0.000 |
-2.551 |
0.000 |
z |
0.000 |
0.000 |
-0.467 |
|
Polar |
3z2-r2 | -0.934 |
x2-y2 | 3.712 |
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 |
1.389 |
0.000 |
0.000 |
y |
0.000 |
1.242 |
0.000 |
z |
0.000 |
0.000 |
2.951 |
<r2> (average value of r
2) Å
2
<r2> |
23.527 |
(<r2>)1/2 |
4.850 |