GENERAL INFO

Title: 000010901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6295
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: -187.832596868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7111 -0.5646 -0.4380 2.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2170 -21.9166 -21.7189 4.1719 1.8841 -0.6675

JOB |

Energies

Energy Value Units
SCF Done: -187.832594061 Eh
Zero-point correction 0.061673 Eh
Thermal correction to Energy 0.066410 Eh
Thermal correction to Enthalpy 0.067354 Eh
Thermal correction to Gibbs Free Energy 0.034976 Eh
Sum of electronic and zero-point Energies -187.770921 Eh
Sum of electronic and thermal Energies -187.766184 Eh
Sum of electronic and thermal Enthalpies -187.765240 Eh
Sum of electronic and thermal Free Energies -187.797618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7823 0.3456 0.0000 2.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7218 -21.3368 -21.3942 -3.5194 -0.0001 -0.0007

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