GENERAL INFO

Title: 000085146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -455.443875957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2201 1.0824 0.0001 6.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8680 -49.3877 -67.7372 8.2924 -0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -455.443882022 Eh
Zero-point correction 0.126347 Eh
Thermal correction to Energy 0.134453 Eh
Thermal correction to Enthalpy 0.135397 Eh
Thermal correction to Gibbs Free Energy 0.093274 Eh
Sum of electronic and zero-point Energies -455.317535 Eh
Sum of electronic and thermal Energies -455.309430 Eh
Sum of electronic and thermal Enthalpies -455.308485 Eh
Sum of electronic and thermal Free Energies -455.350608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2387 -0.9697 0.0001 6.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3850 -49.7234 -67.7373 8.6136 0.0003 0.0003

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