GENERAL INFO

Title: 000007516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4340
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: -342.446937071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8553 -0.3243 -0.0274 0.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5836 -39.9859 -51.0526 -2.7155 -0.2160 0.0514

JOB |

Energies

Energy Value Units
SCF Done: -342.446925688 Eh
Zero-point correction 0.131286 Eh
Thermal correction to Energy 0.138685 Eh
Thermal correction to Enthalpy 0.139629 Eh
Thermal correction to Gibbs Free Energy 0.099568 Eh
Sum of electronic and zero-point Energies -342.315639 Eh
Sum of electronic and thermal Energies -342.308241 Eh
Sum of electronic and thermal Enthalpies -342.307297 Eh
Sum of electronic and thermal Free Energies -342.347357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8451 0.3514 0.0031 0.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0273 -39.7746 -51.0610 -2.5256 -0.0124 -0.0041

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