Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.078 |
|
|
|
2 |
S |
-0.004 |
|
|
|
3 |
H |
0.082 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.333 |
-1.283 |
0.000 |
1.850 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.686 |
1.929 |
0.000 |
y |
1.929 |
-26.190 |
0.000 |
z |
0.000 |
0.000 |
-27.288 |
|
Traceless |
| x | y | z |
x |
0.054 |
1.929 |
0.000 |
y |
1.929 |
0.797 |
0.000 |
z |
0.000 |
0.000 |
-0.850 |
|
Polar |
3z2-r2 | -1.701 |
x2-y2 | -0.495 |
xy | 1.929 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.153 |
0.583 |
0.000 |
y |
0.583 |
8.733 |
0.000 |
z |
0.000 |
0.000 |
1.933 |
<r2> (average value of r
2) Å
2
<r2> |
58.840 |
(<r2>)1/2 |
7.671 |