GENERAL INFO
| Title: | /AB-DB Lincosamides - Desalicetin +1 Lincosamides - Desalicetin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500160 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H33N2O7S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1701.73210617 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1701.7321062 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.0406 | 0.9337 | 3.8136 | 10.7809 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -66.3373 | -124.4697 | -159.8996 | -35.3396 | -2.7895 | 3.4338 |
Report data
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