Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.110 |
|
|
|
2 |
S |
0.023 |
|
|
|
3 |
H |
0.087 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.098 |
-1.353 |
0.000 |
1.742 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.113 |
1.683 |
0.000 |
y |
1.683 |
-25.523 |
0.000 |
z |
0.000 |
0.000 |
-26.852 |
|
Traceless |
| x | y | z |
x |
0.074 |
1.683 |
0.000 |
y |
1.683 |
0.960 |
0.000 |
z |
0.000 |
0.000 |
-1.034 |
|
Polar |
3z2-r2 | -2.068 |
x2-y2 | -0.590 |
xy | 1.683 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.361 |
0.493 |
0.000 |
y |
0.493 |
7.696 |
0.000 |
z |
0.000 |
0.000 |
2.471 |
<r2> (average value of r
2) Å
2
<r2> |
51.925 |
(<r2>)1/2 |
7.206 |