GENERAL INFO
| Title: | VI_m062x |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100695 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Li, Yingzi |
| Formula: | C12H16S |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -865.081244172 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -865.0812442 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2097 | 0.8328 | 2.2594 | 2.4171 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.4675 | -84.6263 | -88.8795 | -2.2887 | -1.2951 | -5.2011 |
Report data
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