GENERAL INFO

Title: /5 5_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475015
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H4BN6
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: -622.494968378 Eh

Energy Value Units
HF -622.4949684 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7836 -0.0004 -0.0000 15.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8841 -84.9171 -78.9618 0.0023 -0.0000 0.0004

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