Jump to
S1C2
Energy calculated at HSEh1PBE/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -1194.240466 |
Energy at 298.15K | -1194.240926 |
HF Energy | -1194.240466 |
Nuclear repulsion energy | 183.632719 |
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 HSEh1PBE/6-311+G(3df,2p)
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.651 |
S2 |
0.000 |
1.636 |
-0.325 |
S3 |
0.000 |
-1.636 |
-0.325 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
S1 | | 1.9050 | 1.9050 |
S2 | 1.9050 | | 3.2717 | S3 | 1.9050 | 3.2717 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
118.348 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.221 |
|
|
|
2 |
S |
-0.110 |
|
|
|
3 |
S |
-0.110 |
|
|
|
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 |
0.436 |
0.436 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.414 |
0.000 |
0.000 |
y |
0.000 |
-38.651 |
0.000 |
z |
0.000 |
0.000 |
-39.277 |
|
Traceless |
| x | y | z |
x |
1.550 |
0.000 |
0.000 |
y |
0.000 |
-0.306 |
0.000 |
z |
0.000 |
0.000 |
-1.244 |
|
Polar |
3z2-r2 | -2.488 |
x2-y2 | 1.237 |
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 |
6.062 |
0.000 |
0.000 |
y |
0.000 |
15.722 |
0.000 |
z |
0.000 |
0.000 |
7.424 |
<r2> (average value of r
2) Å
2
<r2> |
119.811 |
(<r2>)1/2 |
10.946 |
Jump to
S1C1
Energy calculated at HSEh1PBE/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -1194.231566 |
Energy at 298.15K | -1194.232118 |
HF Energy | -1194.231566 |
Nuclear repulsion energy | 196.798144 |
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 HSEh1PBE/6-311+G(3df,2p)
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
1.192 |
0.000 |
S2 |
1.033 |
-0.596 |
0.000 |
S3 |
-1.033 |
-0.596 |
0.000 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
S1 | | 2.0651 | 2.0651 |
S2 | 2.0651 | | 2.0651 | S3 | 2.0651 | 2.0651 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
60.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.000 |
|
|
|
2 |
S |
0.000 |
|
|
|
3 |
S |
0.000 |
|
|
|
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 |
-35.532 |
0.000 |
0.000 |
y |
0.000 |
-35.532 |
0.000 |
z |
0.000 |
0.000 |
-41.996 |
|
Traceless |
| x | y | z |
x |
3.232 |
0.000 |
0.000 |
y |
0.000 |
3.232 |
0.000 |
z |
0.000 |
0.000 |
-6.464 |
|
Polar |
3z2-r2 | -12.928 |
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 |
9.114 |
0.000 |
0.000 |
y |
0.000 |
9.114 |
0.000 |
z |
0.000 |
0.000 |
6.579 |
<r2> (average value of r
2) Å
2
<r2> |
91.773 |
(<r2>)1/2 |
9.580 |