GENERAL INFO

Title: 000191043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -640.248894117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5820 -0.0015 -0.3107 2.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0453 -68.2042 -74.4719 -2.5700 1.0386 -2.2845

JOB |

Energies

Energy Value Units
SCF Done: -640.248899047 Eh
Zero-point correction 0.158025 Eh
Thermal correction to Energy 0.168662 Eh
Thermal correction to Enthalpy 0.169606 Eh
Thermal correction to Gibbs Free Energy 0.120893 Eh
Sum of electronic and zero-point Energies -640.090874 Eh
Sum of electronic and thermal Energies -640.080237 Eh
Sum of electronic and thermal Enthalpies -640.079293 Eh
Sum of electronic and thermal Free Energies -640.128006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5820 -0.1871 -0.2505 2.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3126 -67.3831 -75.1019 -0.6844 -1.4822 0.8930

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