GENERAL INFO

Title: /10 10_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474080
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H8B2N3
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: -485.532679701 Eh

Energy Value Units
HF -485.5326797 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5701 -0.0000 0.0000 8.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6303 -67.6034 -72.1000 -0.0000 0.0000 0.0005

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