GENERAL INFO

Title: 000290242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O
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: -603.149419060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2083 -6.0778 -0.2657 6.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7872 -83.9113 -77.4656 -18.5089 -0.5839 -0.4787

JOB |

Energies

Energy Value Units
SCF Done: -603.149434775 Eh
Zero-point correction 0.157403 Eh
Thermal correction to Energy 0.167724 Eh
Thermal correction to Enthalpy 0.168668 Eh
Thermal correction to Gibbs Free Energy 0.121621 Eh
Sum of electronic and zero-point Energies -602.992031 Eh
Sum of electronic and thermal Energies -602.981711 Eh
Sum of electronic and thermal Enthalpies -602.980767 Eh
Sum of electronic and thermal Free Energies -603.027814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0521 -6.0867 -0.0047 6.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2657 -85.5951 -77.4385 16.9181 0.0130 -0.0159

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