GENERAL INFO

Title: /86 86_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475887
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BN4
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: -440.457798824 Eh

Energy Value Units
HF -440.4577988 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2337 0.0010 0.0024 1.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7082 -49.8692 -62.7589 0.0062 0.0021 0.8101

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