GENERAL INFO

Title: Side_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215834
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C7H6N2
Calculation type: Single point Minimum
Method(s): RB3LYP
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -379.624379165 Eh
Zero-point correction 0.118796 Eh
Thermal correction to Energy 0.129700 Eh
Thermal correction to Enthalpy 0.130977 Eh
Thermal correction to Gibbs Free Energy 0.074873 Eh
Sum of electronic and zero-point Energies -379.505583 Eh
Sum of electronic and thermal Energies -379.494679 Eh
Sum of electronic and thermal Enthalpies -379.493402 Eh
Sum of electronic and thermal Free Energies -379.549506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8699 3.3491 0.0003 3.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8662 -48.0507 -55.1465 -7.3993 -0.0008 0.0004

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