GENERAL INFO
| Title: | /AB-DB Phenicols - Thiamphenicol 0 Phenicols - Thiamphenicol 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499907 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H15Cl2NO5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2215.70926184 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2215.7092618 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1860 | 7.0944 | 0.7041 | 7.8088 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -189.2048 | -136.2022 | -140.1341 | 1.0370 | 29.0529 | 1.9603 |
Report data
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