GENERAL INFO

Title: 000094508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -640.065662366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9366 1.0650 0.0010 7.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6156 -68.9253 -76.3746 7.0092 0.0008 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -640.065667141 Eh
Zero-point correction 0.152319 Eh
Thermal correction to Energy 0.163550 Eh
Thermal correction to Enthalpy 0.164494 Eh
Thermal correction to Gibbs Free Energy 0.114134 Eh
Sum of electronic and zero-point Energies -639.913348 Eh
Sum of electronic and thermal Energies -639.902117 Eh
Sum of electronic and thermal Enthalpies -639.901173 Eh
Sum of electronic and thermal Free Energies -639.951533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9268 1.1272 0.0002 7.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4545 -69.0177 -76.3748 7.1737 0.0005 0.0002

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