GENERAL INFO

Title: 000119415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -187.829857744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9264 1.3808 -0.3681 5.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4119 -20.8329 -24.7103 0.9633 0.0831 -0.8609

JOB |

Energies

Energy Value Units
SCF Done: -187.829860323 Eh
Zero-point correction 0.061095 Eh
Thermal correction to Energy 0.066185 Eh
Thermal correction to Enthalpy 0.067129 Eh
Thermal correction to Gibbs Free Energy 0.033586 Eh
Sum of electronic and zero-point Energies -187.768766 Eh
Sum of electronic and thermal Energies -187.763676 Eh
Sum of electronic and thermal Enthalpies -187.762732 Eh
Sum of electronic and thermal Free Energies -187.796275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9116 1.4695 0.1663 5.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3999 -20.7300 -24.8533 -1.3284 0.0198 0.4512

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