GENERAL INFO

Title: 000123098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91576
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: -342.471048899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1558 1.0897 0.0013 5.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5647 -39.9283 -51.6099 0.8885 -0.0026 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -342.471055733 Eh
Zero-point correction 0.131092 Eh
Thermal correction to Energy 0.138372 Eh
Thermal correction to Enthalpy 0.139316 Eh
Thermal correction to Gibbs Free Energy 0.099696 Eh
Sum of electronic and zero-point Energies -342.339963 Eh
Sum of electronic and thermal Energies -342.332684 Eh
Sum of electronic and thermal Enthalpies -342.331740 Eh
Sum of electronic and thermal Free Energies -342.371360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1320 -1.1970 0.0013 5.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9049 -39.9558 -51.6100 1.1802 0.0031 -0.0045

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