GENERAL INFO
| Title: | /AB-DB Lincosamides - Pirlimycin +1 Lincosamides - Pirlimycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499901 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H32ClN2O5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2010.92303694 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2010.9230369 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -14.6283 | -3.4021 | 1.5806 | 15.1017 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -71.0605 | -151.6628 | -165.9784 | 33.8176 | 24.9070 | 0.5244 |
Report data
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