GENERAL INFO

Title: /82 82_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475778
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8BN2O2
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: -480.224050623 Eh

Energy Value Units
HF -480.2240506 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9516 -0.0000 0.0005 0.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8102 -52.4960 -60.8060 0.0003 0.0001 -0.1367

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