GENERAL INFO
| Title: | /AB-DB Pleuromutilins - Retapamulin +1 Pleuromutilins - Retapamulin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500481 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C30H48NO4S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1925.74426403 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1925.744264 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 31.5601 | 1.6877 | 3.4675 | 31.7948 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 63.6513 | -221.7981 | -218.6473 | 1.8065 | 9.4542 | 14.3684 |
Report data
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