GENERAL INFO

Title: 000201997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 O 1
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: -563.892728892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0421 -6.2001 0.0002 6.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4749 -74.4395 -71.3975 -18.6001 0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -563.892718058 Eh
Zero-point correction 0.130579 Eh
Thermal correction to Energy 0.139801 Eh
Thermal correction to Enthalpy 0.140745 Eh
Thermal correction to Gibbs Free Energy 0.096193 Eh
Sum of electronic and zero-point Energies -563.762139 Eh
Sum of electronic and thermal Energies -563.752917 Eh
Sum of electronic and thermal Enthalpies -563.751973 Eh
Sum of electronic and thermal Free Energies -563.796525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2923 -6.1933 -0.0002 6.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5834 -76.7036 -71.3976 16.7210 0.0000 -0.0014

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