GENERAL INFO

Title: 000216908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O4
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: -1002.62851538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8005 -0.0208 -0.0061 5.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5164 -115.4927 -122.7108 18.5482 -0.2448 -0.1661

JOB |

Energies

Energy Value Units
SCF Done: -1002.62850998 Eh
Zero-point correction 0.206586 Eh
Thermal correction to Energy 0.223702 Eh
Thermal correction to Enthalpy 0.224647 Eh
Thermal correction to Gibbs Free Energy 0.158350 Eh
Sum of electronic and zero-point Energies -1002.421924 Eh
Sum of electronic and thermal Energies -1002.404808 Eh
Sum of electronic and thermal Enthalpies -1002.403863 Eh
Sum of electronic and thermal Free Energies -1002.470160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7999 0.0872 0.0018 5.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3788 -115.0656 -122.7153 18.3327 -0.0267 -0.0059

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