GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - A47934 -1 Lipo-glyco-peptides - A47934 -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500267 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C58H43Cl3N7O21S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5977.74642113 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5977.7464211 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -33.6726 | 17.0869 | 7.0073 | 38.4046 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -623.4384 | -740.2518 | -555.6843 | -34.2199 | -209.8831 | -59.7407 |
Report data
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