GENERAL INFO

Title: 000007938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5703
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: -342.467771336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.8792 0.0005 0.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0281 -55.0875 -48.4662 0.0008 0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -342.467771335 Eh
Zero-point correction 0.128461 Eh
Thermal correction to Energy 0.134753 Eh
Thermal correction to Enthalpy 0.135697 Eh
Thermal correction to Gibbs Free Energy 0.097967 Eh
Sum of electronic and zero-point Energies -342.339310 Eh
Sum of electronic and thermal Energies -342.333019 Eh
Sum of electronic and thermal Enthalpies -342.332074 Eh
Sum of electronic and thermal Free Energies -342.369805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8792 0.0005 0.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0281 -55.1820 -48.4662 -0.0001 0.0003 -0.0002

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