GENERAL INFO

Title: /2 2_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474328
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H5BN5
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: -644.541182397 Eh

Energy Value Units
HF -644.5411824 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.1883 0.0000 0.0000 16.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7294 -106.0725 -71.8904 0.0000 -0.0007 -0.0052

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