GENERAL INFO

Title: 000031981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 1 N 3 O 5
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: -947.421104049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5874 0.9757 -0.0166 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4282 -112.8304 -92.9476 -10.5750 -0.1076 -0.0244

JOB |

Energies

Energy Value Units
SCF Done: -947.421106384 Eh
Zero-point correction 0.146905 Eh
Thermal correction to Energy 0.161924 Eh
Thermal correction to Enthalpy 0.162868 Eh
Thermal correction to Gibbs Free Energy 0.101605 Eh
Sum of electronic and zero-point Energies -947.274202 Eh
Sum of electronic and thermal Energies -947.259182 Eh
Sum of electronic and thermal Enthalpies -947.258238 Eh
Sum of electronic and thermal Free Energies -947.319501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5816 0.9909 -0.0166 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9960 -112.7314 -92.9476 -10.3773 -0.1081 -0.0240

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