Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.017 |
|
|
|
2 |
S |
0.152 |
|
|
|
3 |
F |
-0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.944 |
-1.192 |
0.000 |
1.521 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.208 |
1.361 |
0.000 |
y |
1.361 |
-23.259 |
0.000 |
z |
0.000 |
0.000 |
-21.471 |
|
Traceless |
| x | y | z |
x |
-1.844 |
1.361 |
0.000 |
y |
1.361 |
-0.419 |
0.000 |
z |
0.000 |
0.000 |
2.263 |
|
Polar |
3z2-r2 | 4.526 |
x2-y2 | -0.949 |
xy | 1.361 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.269 |
1.354 |
0.000 |
y |
1.354 |
4.120 |
0.000 |
z |
0.000 |
0.000 |
2.386 |
<r2> (average value of r
2) Å
2
<r2> |
51.743 |
(<r2>)1/2 |
7.193 |