Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.426 |
|
|
|
2 |
S |
0.123 |
|
|
|
3 |
H |
0.304 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.686 |
-0.153 |
0.000 |
1.693 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.871 |
-2.896 |
0.000 |
y |
-2.896 |
-18.941 |
0.000 |
z |
0.000 |
0.000 |
-17.830 |
|
Traceless |
| x | y | z |
x |
-1.485 |
-2.896 |
0.000 |
y |
-2.896 |
-0.091 |
0.000 |
z |
0.000 |
0.000 |
1.576 |
|
Polar |
3z2-r2 | 3.152 |
x2-y2 | -0.930 |
xy | -2.896 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.845 |
-0.185 |
0.000 |
y |
-0.185 |
5.145 |
0.000 |
z |
0.000 |
0.000 |
2.114 |
<r2> (average value of r
2) Å
2
<r2> |
26.653 |
(<r2>)1/2 |
5.163 |