GENERAL INFO

Title: /GROUP_B/Singlet 9-Pyrazine
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4311
Program: Gaussian 16 ES64L-G16RevB.01
Author: Escayola, Silvia
Formula: C4H4N2
Calculation type: Single point Structure
Method(s): RCAM-B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D2H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -264.251656497 Eh

Energy Value Units
HF -264.2516565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3704 -26.9690 -42.1521 0.0000 0.0000 -0.0000

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