GENERAL INFO

Title: 000087061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -601.021037652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3998 -0.2581 0.0011 5.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1893 -77.4822 -69.2311 -2.1312 0.0013 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -601.021038590 Eh
Zero-point correction 0.129600 Eh
Thermal correction to Energy 0.139434 Eh
Thermal correction to Enthalpy 0.140378 Eh
Thermal correction to Gibbs Free Energy 0.093860 Eh
Sum of electronic and zero-point Energies -600.891439 Eh
Sum of electronic and thermal Energies -600.881604 Eh
Sum of electronic and thermal Enthalpies -600.880660 Eh
Sum of electronic and thermal Free Energies -600.927179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4011 0.2267 0.0011 5.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4400 -77.5146 -69.2311 -1.9564 -0.0003 0.0006

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