GENERAL INFO

Title: 000197023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4 O 1
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: -449.671787467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2534 -2.6102 -0.3940 10.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3658 -51.0298 -52.3428 -8.5399 0.3331 -0.2773

JOB |

Energies

Energy Value Units
SCF Done: -449.671773717 Eh
Zero-point correction 0.112514 Eh
Thermal correction to Energy 0.120475 Eh
Thermal correction to Enthalpy 0.121420 Eh
Thermal correction to Gibbs Free Energy 0.079962 Eh
Sum of electronic and zero-point Energies -449.559260 Eh
Sum of electronic and thermal Energies -449.551298 Eh
Sum of electronic and thermal Enthalpies -449.550354 Eh
Sum of electronic and thermal Free Energies -449.591811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1479 3.0201 0.0067 10.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6068 -51.5891 -52.3609 8.6038 -0.0122 0.0051

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