GENERAL INFO

Title: 000116247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108773
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: -563.798925831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5264 -3.5946 0.0002 4.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0035 -70.1974 -68.6938 3.3218 -0.0056 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -563.798924758 Eh
Zero-point correction 0.124989 Eh
Thermal correction to Energy 0.135058 Eh
Thermal correction to Enthalpy 0.136002 Eh
Thermal correction to Gibbs Free Energy 0.088360 Eh
Sum of electronic and zero-point Energies -563.673936 Eh
Sum of electronic and thermal Energies -563.663867 Eh
Sum of electronic and thermal Enthalpies -563.662923 Eh
Sum of electronic and thermal Free Energies -563.710565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5409 -3.5844 -0.0007 4.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2741 -70.2518 -68.6937 3.1055 -0.0037 -0.0003

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