GENERAL INFO

Title: 000193968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -638.944752312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7051 -0.7322 5.3426 11.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1352 -83.7878 -74.5858 0.0947 8.0595 0.5789

JOB |

Energies

Energy Value Units
SCF Done: -638.944761934 Eh
Zero-point correction 0.129091 Eh
Thermal correction to Energy 0.141359 Eh
Thermal correction to Enthalpy 0.142303 Eh
Thermal correction to Gibbs Free Energy 0.088843 Eh
Sum of electronic and zero-point Energies -638.815671 Eh
Sum of electronic and thermal Energies -638.803403 Eh
Sum of electronic and thermal Enthalpies -638.802459 Eh
Sum of electronic and thermal Free Energies -638.855919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7767 0.7240 -5.1974 11.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2215 -83.8863 -74.7950 0.5419 -7.1042 0.0438

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