GENERAL INFO

Title: 000227119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O2
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: -678.241712218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9663 5.3370 -0.2700 6.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9304 -99.2443 -80.9803 9.4979 -8.7151 5.1118

JOB |

Energies

Energy Value Units
SCF Done: -678.241759116 Eh
Zero-point correction 0.159542 Eh
Thermal correction to Energy 0.173042 Eh
Thermal correction to Enthalpy 0.173987 Eh
Thermal correction to Gibbs Free Energy 0.119096 Eh
Sum of electronic and zero-point Energies -678.082217 Eh
Sum of electronic and thermal Energies -678.068717 Eh
Sum of electronic and thermal Enthalpies -678.067772 Eh
Sum of electronic and thermal Free Energies -678.122664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0548 -5.1723 1.1253 6.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1940 -102.7983 -81.4243 9.2773 5.8530 -0.0089

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