GENERAL INFO

Title: 000202792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -717.257452317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9918 0.1068 -0.1297 1.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4570 -99.5676 -99.6871 -5.5755 5.5957 3.9012

JOB |

Energies

Energy Value Units
SCF Done: -717.257466349 Eh
Zero-point correction 0.174806 Eh
Thermal correction to Energy 0.186678 Eh
Thermal correction to Enthalpy 0.187622 Eh
Thermal correction to Gibbs Free Energy 0.134845 Eh
Sum of electronic and zero-point Energies -717.082660 Eh
Sum of electronic and thermal Energies -717.070788 Eh
Sum of electronic and thermal Enthalpies -717.069844 Eh
Sum of electronic and thermal Free Energies -717.122621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9918 -0.1635 0.0081 1.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6408 -103.4901 -95.7855 7.8364 -0.1252 0.7148

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