GENERAL INFO

Title: 000253596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N4
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: -373.260006727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1003 -2.4473 0.4691 7.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6186 -55.0374 -45.4357 8.8918 -2.0947 2.2774

JOB |

Energies

Energy Value Units
SCF Done: -373.260012921 Eh
Zero-point correction 0.081780 Eh
Thermal correction to Energy 0.090329 Eh
Thermal correction to Enthalpy 0.091273 Eh
Thermal correction to Gibbs Free Energy 0.048402 Eh
Sum of electronic and zero-point Energies -373.178233 Eh
Sum of electronic and thermal Energies -373.169684 Eh
Sum of electronic and thermal Enthalpies -373.168740 Eh
Sum of electronic and thermal Free Energies -373.211611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0326 -2.6768 -0.0064 7.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4009 -55.0200 -44.9210 8.7863 0.0213 -0.0076

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