Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.873 |
|
|
|
2 |
N |
-0.485 |
|
|
|
3 |
F |
-0.388 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.585 |
2.055 |
0.000 |
2.137 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.690 |
-0.877 |
0.000 |
y |
-0.877 |
-23.190 |
0.000 |
z |
0.000 |
0.000 |
-21.024 |
|
Traceless |
| x | y | z |
x |
-5.583 |
-0.877 |
0.000 |
y |
-0.877 |
1.167 |
0.000 |
z |
0.000 |
0.000 |
4.415 |
|
Polar |
3z2-r2 | 8.831 |
x2-y2 | -4.500 |
xy | -0.877 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.469 |
0.118 |
0.000 |
y |
0.118 |
2.130 |
0.000 |
z |
0.000 |
0.000 |
1.447 |
<r2> (average value of r
2) Å
2
<r2> |
50.815 |
(<r2>)1/2 |
7.128 |