GENERAL INFO

Title: /GROUP_B/Triplet 9H+-Pyrazine_H+
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4331
Program: Gaussian 16 ES64L-G16RevB.01
Author: Escayola, Silvia
Formula: C4H5N2
Calculation type: Single point Structure
Method(s): UCAM-B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -264.485365596 Eh

Energy Value Units
HF -264.4853656 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.5422 1.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8544 -19.4356 -18.5866 0.0000 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License