GENERAL INFO
| Title: | /AB-DB Pleuromutilins - Tiamulin +1 Pleuromutilins - Tiamulin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500286 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C28H48NO4S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1849.52849859 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1849.5284986 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -32.6390 | -0.1190 | -2.7326 | 32.7534 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 95.0894 | -212.0190 | -210.5255 | 13.3444 | 5.4407 | -12.9192 |
Report data
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