GENERAL INFO

Title: 000020727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13640
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: -342.475699679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8287 2.1887 -0.1089 2.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4676 -43.3792 -51.5703 3.3163 -0.3027 -0.4078

JOB |

Energies

Energy Value Units
SCF Done: -342.475700634 Eh
Zero-point correction 0.130671 Eh
Thermal correction to Energy 0.138255 Eh
Thermal correction to Enthalpy 0.139199 Eh
Thermal correction to Gibbs Free Energy 0.098147 Eh
Sum of electronic and zero-point Energies -342.345030 Eh
Sum of electronic and thermal Energies -342.337445 Eh
Sum of electronic and thermal Enthalpies -342.336501 Eh
Sum of electronic and thermal Free Energies -342.377553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7873 2.2060 0.0516 2.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7777 -43.3180 -51.5885 -3.1617 -0.0825 0.1745

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