GENERAL INFO

Title: 000009936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 3 N 3 O 4
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: -1032.56308163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7351 -0.0529 0.0001 1.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9422 -120.0491 -94.8082 0.6132 -0.0098 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1032.56308739 Eh
Zero-point correction 0.121399 Eh
Thermal correction to Energy 0.134941 Eh
Thermal correction to Enthalpy 0.135885 Eh
Thermal correction to Gibbs Free Energy 0.080331 Eh
Sum of electronic and zero-point Energies -1032.441688 Eh
Sum of electronic and thermal Energies -1032.428146 Eh
Sum of electronic and thermal Enthalpies -1032.427202 Eh
Sum of electronic and thermal Free Energies -1032.482756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7360 -0.0127 0.0008 1.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7784 -120.0109 -94.8081 -1.0307 -0.0064 -0.0101

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