GENERAL INFO
| Title: | IV_m062x |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100690 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Li, Yingzi |
| Formula: | C12H10O2S2 |
| 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: | -1410.10360952 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1410.1036095 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.1439 | 7.5616 | -1.3800 | 7.9799 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -97.6640 | -103.8944 | -107.7043 | 7.2921 | -8.6419 | 1.8946 |
Report data
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