GENERAL INFO

Title: /3 3_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474536
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H4BN6O
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: -735.842476799 Eh

Energy Value Units
HF -735.8424768 Eh

Spin

S^2

S**2 before annihilation = 0.7790

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1494 -0.0004 -0.0004 16.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9536 -111.1615 -88.3531 -0.0020 0.0010 0.0023

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