Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.932 |
|
|
|
2 |
N |
-0.469 |
|
|
|
3 |
F |
-0.463 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.553 |
2.024 |
0.000 |
2.098 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.338 |
-1.520 |
0.000 |
y |
-1.520 |
-23.483 |
0.000 |
z |
0.000 |
0.000 |
-21.602 |
|
Traceless |
| x | y | z |
x |
-4.796 |
-1.520 |
0.000 |
y |
-1.520 |
0.987 |
0.000 |
z |
0.000 |
0.000 |
3.809 |
|
Polar |
3z2-r2 | 7.617 |
x2-y2 | -3.856 |
xy | -1.520 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.645 |
0.514 |
0.000 |
y |
0.514 |
3.867 |
0.000 |
z |
0.000 |
0.000 |
2.955 |
<r2> (average value of r
2) Å
2
<r2> |
50.861 |
(<r2>)1/2 |
7.132 |