Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.219 |
|
|
|
2 |
S |
0.072 |
|
|
|
3 |
H |
0.148 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.510 |
-0.075 |
0.000 |
1.512 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.288 |
-2.404 |
0.000 |
y |
-2.404 |
-18.188 |
0.000 |
z |
0.000 |
0.000 |
-17.441 |
|
Traceless |
| x | y | z |
x |
-1.473 |
-2.404 |
0.000 |
y |
-2.404 |
0.177 |
0.000 |
z |
0.000 |
0.000 |
1.296 |
|
Polar |
3z2-r2 | 2.592 |
x2-y2 | -1.100 |
xy | -2.404 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.095 |
-0.379 |
0.000 |
y |
-0.379 |
4.439 |
0.000 |
z |
0.000 |
0.000 |
1.753 |
<r2> (average value of r
2) Å
2
<r2> |
26.508 |
(<r2>)1/2 |
5.149 |