GENERAL INFO

Title: 000136329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69712
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: -187.783063084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3755 -25.7900 -25.3005 -1.8559 0.0018 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -187.783064070 Eh
Zero-point correction 0.059465 Eh
Thermal correction to Energy 0.064040 Eh
Thermal correction to Enthalpy 0.064984 Eh
Thermal correction to Gibbs Free Energy 0.032661 Eh
Sum of electronic and zero-point Energies -187.723599 Eh
Sum of electronic and thermal Energies -187.719024 Eh
Sum of electronic and thermal Enthalpies -187.718080 Eh
Sum of electronic and thermal Free Energies -187.750403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2770 -25.8886 -25.3005 -1.5520 -0.0018 -0.0002

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