GENERAL INFO

Title: 000007935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5707
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: -342.492672947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9611 0.0004 1.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2574 -38.7998 -54.7815 0.0004 0.0119 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -342.492672948 Eh
Zero-point correction 0.131108 Eh
Thermal correction to Energy 0.138817 Eh
Thermal correction to Enthalpy 0.139761 Eh
Thermal correction to Gibbs Free Energy 0.099973 Eh
Sum of electronic and zero-point Energies -342.361565 Eh
Sum of electronic and thermal Energies -342.353856 Eh
Sum of electronic and thermal Enthalpies -342.352912 Eh
Sum of electronic and thermal Free Energies -342.392700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.9611 0.0004 1.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2574 -39.0285 -54.7815 0.0001 -0.0119 -0.0005

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