GENERAL INFO
| Title: | /AB-DB Lincosamides - Lincomycin +1 Lincosamides - Lincomycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499851 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C18H35N2O6S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1665.83416161 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1665.8341616 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -13.4011 | -2.0878 | -3.2449 | 13.9455 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.4207 | -128.7068 | -155.7873 | 18.0042 | 6.8716 | 16.4787 |
Report data
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