GENERAL INFO
| Title: | /AB-DB Streptogramins - Pristinamycin 0 Streptogramins - Pristinamycin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500728 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C45H54N8O10 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2937.70809810 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2937.7080981 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8293 | -12.7034 | 8.9467 | 15.6450 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -309.6645 | -347.2421 | -349.7634 | -7.6227 | 34.4557 | 10.7280 |
Report data
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