Jump to
S1C2
Energy calculated at M06-2X/STO-3G
| hartrees |
Energy at 0K | -408.740214 |
Energy at 298.15K | -408.740371 |
HF Energy | -408.740214 |
Nuclear repulsion energy | 27.654826 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at M06-2X/STO-3G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.000 |
Li2 |
0.000 |
0.000 |
1.923 |
Li3 |
0.000 |
0.000 |
-1.923 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 1.9231 | 1.9231 |
Li2 | 1.9231 | | 3.8462 | Li3 | 1.9231 | 3.8462 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.176 |
|
|
|
2 |
Li |
-0.088 |
|
|
|
3 |
Li |
-0.088 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.348 |
0.000 |
0.000 |
y |
0.000 |
-21.348 |
0.000 |
z |
0.000 |
0.000 |
-0.913 |
|
Traceless |
| x | y | z |
x |
-10.218 |
0.000 |
0.000 |
y |
0.000 |
-10.218 |
0.000 |
z |
0.000 |
0.000 |
20.435 |
|
Polar |
3z2-r2 | 40.871 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.451 |
0.000 |
0.000 |
y |
0.000 |
4.451 |
0.000 |
z |
0.000 |
0.000 |
13.447 |
<r2> (average value of r
2) Å
2
<r2> |
31.269 |
(<r2>)1/2 |
5.592 |
Jump to
S1C1
Energy calculated at M06-2X/STO-3G
| hartrees |
Energy at 0K | -408.740214 |
Energy at 298.15K | -408.740653 |
HF Energy | -408.740214 |
Nuclear repulsion energy | 27.652566 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at M06-2X/STO-3G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
-0.000 |
Li2 |
0.000 |
1.923 |
0.001 |
Li3 |
0.000 |
-1.923 |
0.001 |
Atom - Atom Distances (Å)
|
S1 |
Li2 |
Li3 |
S1 | | 1.9232 | 1.9232 |
Li2 | 1.9232 | | 3.8465 | Li3 | 1.9232 | 3.8465 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
S1 |
Li3 |
179.911 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.176 |
|
|
|
2 |
Li |
-0.088 |
|
|
|
3 |
Li |
-0.088 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.003 |
0.003 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.348 |
0.000 |
0.000 |
y |
0.000 |
-0.911 |
0.000 |
z |
0.000 |
0.000 |
-21.348 |
|
Traceless |
| x | y | z |
x |
-10.219 |
0.000 |
0.000 |
y |
0.000 |
20.438 |
0.000 |
z |
0.000 |
0.000 |
-10.219 |
|
Polar |
3z2-r2 | -20.438 |
x2-y2 | -20.438 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.452 |
0.000 |
0.000 |
y |
0.000 |
13.449 |
0.000 |
z |
0.000 |
0.000 |
4.452 |
<r2> (average value of r
2) Å
2
<r2> |
31.272 |
(<r2>)1/2 |
5.592 |