GENERAL INFO
| Title: | /noDisp/complexes sin-sime3mosh3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15009 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 3 H 12 Mo 1 Si 1 S 3 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1673.91707910 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1673.9170791 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6033 | 0.6946 | 0.6854 | 1.8769 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -91.1098 | -102.2064 | -101.5590 | 0.8857 | 2.0647 | 2.7228 |
Report data
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