GENERAL INFO

Title: /85 85_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475828
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8BN4
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: -439.242472849 Eh

Energy Value Units
HF -439.2424728 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3697 0.0001 0.0000 1.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0940 -44.2518 -63.6502 0.0001 0.0000 -2.1643

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