GENERAL INFO

Title: 000078748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -303.214602970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9152 0.0447 0.0710 1.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1442 -44.5480 -42.4181 0.0747 0.1121 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -303.214602928 Eh
Zero-point correction 0.101718 Eh
Thermal correction to Energy 0.107893 Eh
Thermal correction to Enthalpy 0.108837 Eh
Thermal correction to Gibbs Free Energy 0.070619 Eh
Sum of electronic and zero-point Energies -303.112885 Eh
Sum of electronic and thermal Energies -303.106710 Eh
Sum of electronic and thermal Enthalpies -303.105766 Eh
Sum of electronic and thermal Free Energies -303.143984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9153 -0.0479 0.0672 1.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9277 -44.5480 -42.4170 0.0499 -0.1175 0.0019

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