Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.316 |
|
|
|
2 |
S |
0.257 |
|
|
|
3 |
H |
0.060 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.398 |
-0.050 |
0.000 |
1.399 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.026 |
-2.623 |
0.000 |
y |
-2.623 |
-18.878 |
0.000 |
z |
0.000 |
0.000 |
-18.032 |
|
Traceless |
| x | y | z |
x |
-1.571 |
-2.623 |
0.000 |
y |
-2.623 |
0.152 |
0.000 |
z |
0.000 |
0.000 |
1.420 |
|
Polar |
3z2-r2 | 2.840 |
x2-y2 | -1.149 |
xy | -2.623 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.050 |
-0.188 |
0.000 |
y |
-0.188 |
5.714 |
0.000 |
z |
0.000 |
0.000 |
3.165 |
<r2> (average value of r
2) Å
2
<r2> |
27.006 |
(<r2>)1/2 |
5.197 |