GENERAL INFO

Title: 000268864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O2
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: -602.214161887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4222 1.5195 0.4159 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5603 -57.2849 -68.6244 0.8438 -2.8214 6.3078

JOB |

Energies

Energy Value Units
SCF Done: -602.214191575 Eh
Zero-point correction 0.152302 Eh
Thermal correction to Energy 0.162997 Eh
Thermal correction to Enthalpy 0.163941 Eh
Thermal correction to Gibbs Free Energy 0.115527 Eh
Sum of electronic and zero-point Energies -602.061889 Eh
Sum of electronic and thermal Energies -602.051194 Eh
Sum of electronic and thermal Enthalpies -602.050250 Eh
Sum of electronic and thermal Free Energies -602.098664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2587 1.8080 0.5532 3.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3736 -56.4456 -69.6117 -0.8636 -3.9117 5.4824

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