GENERAL INFO

Title: 000225029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H4N4
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: -297.167705630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.7124 -41.3740 -37.9154 -0.4628 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -297.167705498 Eh
Zero-point correction 0.071262 Eh
Thermal correction to Energy 0.076748 Eh
Thermal correction to Enthalpy 0.077692 Eh
Thermal correction to Gibbs Free Energy 0.042637 Eh
Sum of electronic and zero-point Energies -297.096443 Eh
Sum of electronic and thermal Energies -297.090957 Eh
Sum of electronic and thermal Enthalpies -297.090013 Eh
Sum of electronic and thermal Free Energies -297.125069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.7058 -41.3806 -37.9154 -0.0001 -0.0007 0.0000

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