GENERAL INFO

Title: 000070695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46873
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: -187.799339313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5309 -0.4995 -0.0001 2.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8814 -21.8456 -25.1940 1.2101 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -187.799343173 Eh
Zero-point correction 0.059505 Eh
Thermal correction to Energy 0.064390 Eh
Thermal correction to Enthalpy 0.065334 Eh
Thermal correction to Gibbs Free Energy 0.032382 Eh
Sum of electronic and zero-point Energies -187.739838 Eh
Sum of electronic and thermal Energies -187.734953 Eh
Sum of electronic and thermal Enthalpies -187.734009 Eh
Sum of electronic and thermal Free Energies -187.766961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5069 0.6081 0.0001 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4586 -21.9625 -25.1939 -1.5130 -0.0003 0.0004

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