GENERAL INFO

Title: 000072990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 4 O 2
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: -602.187392180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3951 -1.4974 0.5009 2.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9617 -53.5285 -72.9617 -4.0036 -3.0177 -1.2561

JOB |

Energies

Energy Value Units
SCF Done: -602.187360784 Eh
Zero-point correction 0.149119 Eh
Thermal correction to Energy 0.160703 Eh
Thermal correction to Enthalpy 0.161647 Eh
Thermal correction to Gibbs Free Energy 0.111492 Eh
Sum of electronic and zero-point Energies -602.038242 Eh
Sum of electronic and thermal Energies -602.026658 Eh
Sum of electronic and thermal Enthalpies -602.025714 Eh
Sum of electronic and thermal Free Energies -602.075869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5084 1.2704 0.5701 2.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8029 -54.4498 -72.9589 -4.7427 2.6423 2.0591

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