GENERAL INFO

Title: 000293186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8N2O3
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: -910.344757514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6510 -4.6060 0.0433 7.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9612 -107.7971 -118.9637 21.7374 -2.0421 -1.5903

JOB |

Energies

Energy Value Units
SCF Done: -910.344757847 Eh
Zero-point correction 0.196245 Eh
Thermal correction to Energy 0.210442 Eh
Thermal correction to Enthalpy 0.211386 Eh
Thermal correction to Gibbs Free Energy 0.154696 Eh
Sum of electronic and zero-point Energies -910.148513 Eh
Sum of electronic and thermal Energies -910.134316 Eh
Sum of electronic and thermal Enthalpies -910.133372 Eh
Sum of electronic and thermal Free Energies -910.190062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7289 4.5091 -0.0096 7.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3817 -106.7933 -118.9418 -21.3949 1.9886 -1.7970

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