GENERAL INFO
| Title: | /AB-DB Streptogramins - Dalfopristin 0 Streptogramins - Dalfopristin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500565 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C34H50N4O9S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2619.87867732 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2619.8786773 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.7321 | 12.0294 | -1.7847 | 13.9002 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -239.6030 | -305.6554 | -295.2434 | -33.6455 | 0.9523 | -1.9084 |
Report data
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