GENERAL INFO

Title: /AB-DB Anti-tuberculosis - Isoniazid 0 Anti-tuberculosis - Isoniazid 0 elec-pot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500108
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C6H7N3O
Calculation type: Single point Structure
Method(s): #B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -472.306954322 Eh

Energy Value Units
HF -472.3069543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7847 -4.1936 1.9564 4.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9073 -52.4752 -56.7432 -13.8429 5.3306 2.1028

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