Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.048 |
|
|
|
2 |
O |
-0.316 |
|
|
|
3 |
H |
0.268 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.559 |
0.640 |
0.000 |
1.685 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.735 |
-2.619 |
0.000 |
y |
-2.619 |
-16.993 |
0.000 |
z |
0.000 |
0.000 |
-18.478 |
|
Traceless |
| x | y | z |
x |
-0.999 |
-2.619 |
0.000 |
y |
-2.619 |
1.614 |
0.000 |
z |
0.000 |
0.000 |
-0.615 |
|
Polar |
3z2-r2 | -1.230 |
x2-y2 | -1.742 |
xy | -2.619 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.559 |
-0.226 |
0.000 |
y |
-0.226 |
3.961 |
0.000 |
z |
0.000 |
0.000 |
2.248 |
<r2> (average value of r
2) Å
2
<r2> |
27.992 |
(<r2>)1/2 |
5.291 |