GENERAL INFO

Title: 000009209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -417.384564160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5123 -3.6407 0.0000 4.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0357 -54.5637 -60.6602 -1.9777 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -417.384566757 Eh
Zero-point correction 0.121048 Eh
Thermal correction to Energy 0.127791 Eh
Thermal correction to Enthalpy 0.128735 Eh
Thermal correction to Gibbs Free Energy 0.089774 Eh
Sum of electronic and zero-point Energies -417.263519 Eh
Sum of electronic and thermal Energies -417.256776 Eh
Sum of electronic and thermal Enthalpies -417.255832 Eh
Sum of electronic and thermal Free Energies -417.294793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4854 3.6591 0.0000 4.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0460 -54.7521 -60.6602 -2.0641 0.0000 0.0000

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