GENERAL INFO

Title: 000009263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 N 4
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: -295.921412124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9423 -28.3016 -33.1291 -0.0055 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -295.921412123 Eh
Zero-point correction 0.047687 Eh
Thermal correction to Energy 0.052450 Eh
Thermal correction to Enthalpy 0.053394 Eh
Thermal correction to Gibbs Free Energy 0.019239 Eh
Sum of electronic and zero-point Energies -295.873725 Eh
Sum of electronic and thermal Energies -295.868962 Eh
Sum of electronic and thermal Enthalpies -295.868018 Eh
Sum of electronic and thermal Free Energies -295.902174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3016 -46.9423 -33.1291 -0.0002 -0.0002 -0.0003

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