GENERAL INFO

Title: /26 26_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474445
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H6BN4
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: -438.007041268 Eh

Energy Value Units
HF -438.0070413 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1400 0.0001 -0.0006 7.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6541 -55.1413 -60.6393 -0.0009 -0.0032 0.0000

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