Jump to
S2C1
Energy calculated at B3LYPultrafine/Def2TZVPP
| hartrees |
Energy at 0K | -473.429277 |
Energy at 298.15K | |
HF Energy | -473.429277 |
Nuclear repulsion energy | 45.467791 |
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 B3LYPultrafine/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.497 |
O2 |
0.000 |
0.000 |
-0.993 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.292 |
|
|
|
2 |
O |
-0.292 |
|
|
|
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 |
1.619 |
1.619 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.512 |
0.000 |
0.000 |
y |
0.000 |
-17.512 |
0.000 |
z |
0.000 |
0.000 |
-18.270 |
|
Traceless |
| x | y | z |
x |
0.379 |
0.000 |
0.000 |
y |
0.000 |
0.379 |
0.000 |
z |
0.000 |
0.000 |
-0.758 |
|
Polar |
3z2-r2 | -1.516 |
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 |
2.009 |
0.000 |
0.000 |
y |
0.000 |
2.009 |
0.000 |
z |
0.000 |
0.000 |
3.905 |
<r2> (average value of r
2) Å
2
<r2> |
22.932 |
(<r2>)1/2 |
4.789 |
Jump to
S1C1
Energy calculated at B3LYPultrafine/Def2TZVPP
| hartrees |
Energy at 0K | -473.383521 |
Energy at 298.15K | |
HF Energy | -473.383521 |
Nuclear repulsion energy | 45.439636 |
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 B3LYPultrafine/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.497 |
O2 |
0.000 |
0.000 |
-0.994 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.287 |
|
|
|
2 |
O |
-0.287 |
|
|
|
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 |
1.571 |
1.571 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.671 |
0.000 |
0.000 |
y |
0.000 |
-15.665 |
0.000 |
z |
0.000 |
0.000 |
-18.347 |
|
Traceless |
| x | y | z |
x |
-2.665 |
0.000 |
0.000 |
y |
0.000 |
3.344 |
0.000 |
z |
0.000 |
0.000 |
-0.679 |
|
Polar |
3z2-r2 | -1.358 |
x2-y2 | -4.005 |
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 |
2.028 |
0.000 |
0.000 |
y |
0.000 |
1.972 |
0.000 |
z |
0.000 |
0.000 |
3.720 |
<r2> (average value of r
2) Å
2
<r2> |
23.027 |
(<r2>)1/2 |
4.799 |