Jump to
S2C1
Energy calculated at M06-2X/STO-3G
| hartrees |
Energy at 0K | -467.903322 |
Energy at 298.15K | |
HF Energy | -467.903322 |
Nuclear repulsion energy | 43.117551 |
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 M06-2X/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.524 |
O2 |
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 M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.192 |
|
|
|
2 |
O |
-0.192 |
|
|
|
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 |
0.666 |
0.666 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.691 |
0.000 |
0.000 |
y |
0.000 |
-14.691 |
0.000 |
z |
0.000 |
0.000 |
-16.167 |
|
Traceless |
| x | y | z |
x |
0.738 |
0.000 |
0.000 |
y |
0.000 |
0.738 |
0.000 |
z |
0.000 |
0.000 |
-1.476 |
|
Polar |
3z2-r2 | -2.952 |
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 |
0.414 |
0.000 |
0.000 |
y |
0.000 |
0.414 |
0.000 |
z |
0.000 |
0.000 |
2.124 |
<r2> (average value of r
2) Å
2
<r2> |
22.645 |
(<r2>)1/2 |
4.759 |
Jump to
S1C1
Energy calculated at M06-2X/STO-3G
| hartrees |
Energy at 0K | -467.851168 |
Energy at 298.15K | |
HF Energy | -467.851168 |
Nuclear repulsion energy | 43.031886 |
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 M06-2X/STO-3G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.525 |
O2 |
0.000 |
0.000 |
-1.049 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.212 |
|
|
|
2 |
O |
-0.212 |
|
|
|
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 |
0.838 |
0.838 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.968 |
0.000 |
0.000 |
y |
0.000 |
-13.344 |
0.000 |
z |
0.000 |
0.000 |
-16.261 |
|
Traceless |
| x | y | z |
x |
-1.166 |
0.000 |
0.000 |
y |
0.000 |
2.771 |
0.000 |
z |
0.000 |
0.000 |
-1.605 |
|
Polar |
3z2-r2 | -3.209 |
x2-y2 | -2.625 |
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 |
0.102 |
0.000 |
0.000 |
y |
0.000 |
0.630 |
0.000 |
z |
0.000 |
0.000 |
1.942 |
<r2> (average value of r
2) Å
2
<r2> |
22.702 |
(<r2>)1/2 |
4.765 |