GENERAL INFO
| Title: | /AB-DB Pleuromutilins - BC-3205 +1 Pleuromutilins - BC-3205 +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500221 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C32H53N2O5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2134.98050214 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2134.9805021 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 25.1943 | 7.9373 | 5.3273 | 26.9468 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -65.6150 | -207.2960 | -240.6806 | 24.3876 | 27.1219 | 24.0737 |
Report data
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