GENERAL INFO

Title: /7 7_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475504
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H6BN4O2
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: -664.674647424 Eh

Energy Value Units
HF -664.6746474 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6928 -2.3739 0.0004 12.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6456 -83.6291 -79.3120 3.5738 -0.0003 0.0014

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