GENERAL INFO

Title: 000073173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44601
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: -600.970117514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5716 -2.0908 0.0438 5.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2116 -54.6357 -71.2240 7.4957 -3.2636 -9.1849

JOB |

Energies

Energy Value Units
SCF Done: -600.970133285 Eh
Zero-point correction 0.127240 Eh
Thermal correction to Energy 0.137797 Eh
Thermal correction to Enthalpy 0.138742 Eh
Thermal correction to Gibbs Free Energy 0.090415 Eh
Sum of electronic and zero-point Energies -600.842893 Eh
Sum of electronic and thermal Energies -600.832336 Eh
Sum of electronic and thermal Enthalpies -600.831392 Eh
Sum of electronic and thermal Free Energies -600.879718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0498 5.0269 -0.0346 5.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6728 -67.6454 -73.3618 -0.1126 6.8231 -0.0087

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