Jump to
S1C2
Energy calculated at HF/CEP-31G*
| hartrees |
Energy at 0K | -29.760171 |
Energy at 298.15K | -29.760683 |
HF Energy | -29.760171 |
Nuclear repulsion energy | 25.744617 |
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 HF/CEP-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.666 |
S2 |
0.000 |
1.632 |
-0.333 |
S3 |
0.000 |
-1.632 |
-0.333 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
S1 | | 1.9137 | 1.9137 |
S2 | 1.9137 | | 3.2648 | S3 | 1.9137 | 3.2648 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
117.082 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.299 |
|
|
|
2 |
S |
-0.150 |
|
|
|
3 |
S |
-0.150 |
|
|
|
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 |
0.956 |
0.956 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.489 |
0.000 |
0.000 |
y |
0.000 |
-38.917 |
0.000 |
z |
0.000 |
0.000 |
-37.729 |
|
Traceless |
| x | y | z |
x |
2.834 |
0.000 |
0.000 |
y |
0.000 |
-2.308 |
0.000 |
z |
0.000 |
0.000 |
-0.526 |
|
Polar |
3z2-r2 | -1.052 |
x2-y2 | 3.428 |
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 |
2.768 |
0.000 |
0.000 |
y |
0.000 |
16.538 |
0.000 |
z |
0.000 |
0.000 |
4.575 |
<r2> (average value of r
2) Å
2
<r2> |
59.313 |
(<r2>)1/2 |
7.701 |
Jump to
S1C1
Energy calculated at HF/CEP-31G*
| hartrees |
Energy at 0K | -29.776852 |
Energy at 298.15K | -29.777466 |
HF Energy | -29.776852 |
Nuclear repulsion energy | 27.490815 |
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 HF/CEP-31G*
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
1.200 |
0.000 |
S2 |
1.039 |
-0.600 |
0.000 |
S3 |
-1.039 |
-0.600 |
0.000 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
S1 | | 2.0789 | 2.0789 |
S2 | 2.0789 | | 2.0789 | S3 | 2.0789 | 2.0789 | |
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 HF/CEP-31G*
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 |
-33.871 |
0.000 |
0.000 |
y |
0.000 |
-33.871 |
0.000 |
z |
0.000 |
0.000 |
-40.310 |
|
Traceless |
| x | y | z |
x |
3.220 |
0.000 |
0.000 |
y |
0.000 |
3.220 |
0.000 |
z |
0.000 |
0.000 |
-6.439 |
|
Polar |
3z2-r2 | -12.879 |
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 |
7.915 |
0.000 |
0.000 |
y |
0.000 |
7.915 |
0.000 |
z |
0.000 |
0.000 |
2.368 |
<r2> (average value of r
2) Å
2
<r2> |
48.427 |
(<r2>)1/2 |
6.959 |