Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.111 |
-0.150 |
0.291 |
-0.155 |
2 |
H |
0.111 |
0.150 |
-0.293 |
0.155 |
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 |
-0.916 |
0.916 |
CHELPG |
|
|
|
|
AIM |
0.000 |
0.000 |
-1.087 |
1.087 |
ESP |
0.000 |
0.000 |
-0.994 |
0.994 |
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.949 |
0.000 |
0.000 |
y |
0.000 |
2.074 |
0.000 |
z |
0.000 |
0.000 |
2.844 |
<r2> (average value of r
2) Å
2
<r2> |
10.157 |
(<r2>)1/2 |
3.187 |