GENERAL INFO
| Title: | /AB-DB Pleuromutilins - Azamulin 0 Pleuromutilins - Azamulin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500219 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C24H38N4O4S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1855.56468978 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1855.5646898 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9177 | 4.4254 | 3.5190 | 5.7280 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -189.7243 | -202.9068 | -207.6107 | 10.6428 | 29.2093 | 12.9547 |
Report data
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