GENERAL INFO

Title: 000277430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O2
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: -600.989566568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6341 -4.1147 0.0231 7.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9145 -82.0560 -69.4250 7.7882 0.0225 -0.7885

JOB |

Energies

Energy Value Units
SCF Done: -600.989537054 Eh
Zero-point correction 0.129418 Eh
Thermal correction to Energy 0.139324 Eh
Thermal correction to Enthalpy 0.140268 Eh
Thermal correction to Gibbs Free Energy 0.093663 Eh
Sum of electronic and zero-point Energies -600.860119 Eh
Sum of electronic and thermal Energies -600.850213 Eh
Sum of electronic and thermal Enthalpies -600.849269 Eh
Sum of electronic and thermal Free Energies -600.895874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9522 -3.5509 -0.0001 7.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1416 -83.5098 -69.3897 -5.4061 0.0042 0.0046

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