GENERAL INFO

Title: 000138757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -527.938263504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7835 -0.0001 0.0000 1.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9788 -84.3506 -69.3917 -0.0015 0.0018 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -527.938263503 Eh
Zero-point correction 0.150402 Eh
Thermal correction to Energy 0.160391 Eh
Thermal correction to Enthalpy 0.161335 Eh
Thermal correction to Gibbs Free Energy 0.114819 Eh
Sum of electronic and zero-point Energies -527.787862 Eh
Sum of electronic and thermal Energies -527.777873 Eh
Sum of electronic and thermal Enthalpies -527.776929 Eh
Sum of electronic and thermal Free Energies -527.823444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7835 0.0000 0.0000 1.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3623 -84.3506 -69.3917 0.0000 0.0014 0.0002

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