GENERAL INFO
| Title: | /AB-DB Pleuromutilins - Lefamulin +1 Pleuromutilins - Lefamulin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500573 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C28H46NO5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1923.54289763 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1923.5428976 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -30.3991 | 8.2897 | 2.7671 | 31.6304 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.6706 | -200.7108 | -210.7878 | -51.0100 | -4.1154 | -3.4703 |
Report data
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