GENERAL INFO

Title: /15 15_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474211
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H7B2N4
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: -463.469147184 Eh

Energy Value Units
HF -463.4691472 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9711 0.0000 -0.0000 8.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1061 -59.7073 -66.3893 0.0011 -0.0000 -0.0005

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