GENERAL INFO
| Title: | /AB-DB Cyclic-polypeptides - Bacitracin 0 Cyclic-polypeptides - Bacitracin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500717 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C66H103N17O16S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5110.00113733 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5110.0011373 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 23.6377 | 0.2035 | -10.7805 | 25.9808 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -575.8892 | -616.0542 | -592.8392 | -58.7808 | 53.8348 | -22.6566 |
Report data
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