GENERAL INFO

Title: 000073694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -599.930678222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8142 3.7567 0.0027 4.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4773 -49.3858 -66.7454 -7.4502 -0.0044 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -599.930634555 Eh
Zero-point correction 0.112248 Eh
Thermal correction to Energy 0.121882 Eh
Thermal correction to Enthalpy 0.122826 Eh
Thermal correction to Gibbs Free Energy 0.076832 Eh
Sum of electronic and zero-point Energies -599.818387 Eh
Sum of electronic and thermal Energies -599.808753 Eh
Sum of electronic and thermal Enthalpies -599.807809 Eh
Sum of electronic and thermal Free Energies -599.853803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2062 4.2197 -0.0020 4.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6972 -50.7805 -66.7445 6.8657 -0.0063 0.0113

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