GENERAL INFO

Title: 000136070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69929
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: -417.387835103 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
-43.6079 -60.3690 -60.6973 6.7169 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -417.387835890 Eh
Zero-point correction 0.121025 Eh
Thermal correction to Energy 0.127731 Eh
Thermal correction to Enthalpy 0.128675 Eh
Thermal correction to Gibbs Free Energy 0.089800 Eh
Sum of electronic and zero-point Energies -417.266811 Eh
Sum of electronic and thermal Energies -417.260105 Eh
Sum of electronic and thermal Enthalpies -417.259161 Eh
Sum of electronic and thermal Free Energies -417.298036 Eh

IR spectrum

Selected frequency:

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
-43.4274 -60.5496 -60.6973 6.4852 0.0001 0.0001

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