GENERAL INFO

Title: /19 19_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474299
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H6BN4O
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -551.366015920 Eh

Energy Value Units
HF -551.3660159 Eh

Spin

S^2

S**2 before annihilation = 0.7781

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5404 0.0000 -0.0006 11.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2021 -61.2769 -69.8322 -0.0003 -0.0022 -0.0003

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