Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.427 |
|
|
|
2 |
S |
0.336 |
|
|
|
3 |
H |
0.091 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.397 |
-0.030 |
0.000 |
1.398 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.903 |
-2.603 |
0.000 |
y |
-2.603 |
-18.654 |
0.000 |
z |
0.000 |
0.000 |
-17.934 |
|
Traceless |
| x | y | z |
x |
-1.609 |
-2.603 |
0.000 |
y |
-2.603 |
0.265 |
0.000 |
z |
0.000 |
0.000 |
1.344 |
|
Polar |
3z2-r2 | 2.688 |
x2-y2 | -1.249 |
xy | -2.603 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.882 |
-0.183 |
0.000 |
y |
-0.183 |
5.606 |
0.000 |
z |
0.000 |
0.000 |
3.133 |
<r2> (average value of r
2) Å
2
<r2> |
26.757 |
(<r2>)1/2 |
5.173 |