GENERAL INFO

Title: 000078777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 4
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: -373.334786969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4939 -0.9073 0.0012 2.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1465 -28.1726 -48.7247 -4.0026 -0.0036 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -373.334788496 Eh
Zero-point correction 0.084862 Eh
Thermal correction to Energy 0.091812 Eh
Thermal correction to Enthalpy 0.092756 Eh
Thermal correction to Gibbs Free Energy 0.053810 Eh
Sum of electronic and zero-point Energies -373.249927 Eh
Sum of electronic and thermal Energies -373.242977 Eh
Sum of electronic and thermal Enthalpies -373.242033 Eh
Sum of electronic and thermal Free Energies -373.280978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5036 -0.8800 0.0012 2.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2476 -28.2086 -48.7246 -4.4175 -0.0037 -0.0004

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