GENERAL INFO

Title: /AB-DB Efflux pumps inhibitors - D13-9001 -1 Efflux pumps inhibitors - D13-9001 -1 elec-pot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500349
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C31H39N11O6S
Calculation type: Single point Structure
Method(s): #B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -2656.61967714 Eh

Energy Value Units
HF -2656.6196771 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.3337 21.3822 5.4931 35.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-738.6326 -275.1427 -300.3227 -77.7575 -1.3702 11.7188

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