GENERAL INFO

Title: 000153604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -830.410714869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6835 2.1103 -0.0123 3.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8768 -90.8363 -105.5349 -4.5832 0.0946 -0.0502

JOB |

Energies

Energy Value Units
SCF Done: -830.410715400 Eh
Zero-point correction 0.184944 Eh
Thermal correction to Energy 0.198410 Eh
Thermal correction to Enthalpy 0.199354 Eh
Thermal correction to Gibbs Free Energy 0.142927 Eh
Sum of electronic and zero-point Energies -830.225771 Eh
Sum of electronic and thermal Energies -830.212305 Eh
Sum of electronic and thermal Enthalpies -830.211361 Eh
Sum of electronic and thermal Free Energies -830.267788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6906 2.1012 0.0018 3.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4002 -90.8358 -105.5349 -4.1933 0.0034 0.0084

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