GENERAL INFO

Title: 000022201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -342.467704000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1038 -0.0001 0.0002 1.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6530 -54.1939 -48.5478 0.0020 -0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -342.467704001 Eh
Zero-point correction 0.129002 Eh
Thermal correction to Energy 0.136616 Eh
Thermal correction to Enthalpy 0.137560 Eh
Thermal correction to Gibbs Free Energy 0.097029 Eh
Sum of electronic and zero-point Energies -342.338702 Eh
Sum of electronic and thermal Energies -342.331088 Eh
Sum of electronic and thermal Enthalpies -342.330144 Eh
Sum of electronic and thermal Free Energies -342.370675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1038 0.0000 0.0002 1.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8811 -54.1939 -48.5478 0.0000 -0.0003 -0.0002

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