GENERAL INFO
| Title: | /AB-DB Lincosamides - Desalicetin 0 Lincosamides - Desalicetin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500453 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H32N2O7S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1701.30837970 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1701.3083797 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6164 | -2.0671 | -5.0257 | 6.5275 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.5594 | -145.3234 | -171.3807 | 22.8983 | -5.6743 | -3.4145 |
Report data
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