GENERAL INFO
| Title: | /AB-DB Pleuromutilins - Valnemulin +1 Pleuromutilins - Valnemulin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500439 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C31H53N2O5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2096.88001444 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2096.8800144 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -21.9088 | 10.1146 | 1.1903 | 24.1602 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -105.4671 | -194.5415 | -232.9386 | -45.7705 | -8.2295 | 3.5740 |
Report data
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