GENERAL INFO

Title: 000131358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 F 4 N 5 O 4 S 1
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: -1906.65446905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1762 -0.0927 0.2943 1.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1472 -171.5556 -162.5788 5.3576 -8.6899 -6.9334

JOB |

Energies

Energy Value Units
SCF Done: -1906.65441967 Eh
Zero-point correction 0.183257 Eh
Thermal correction to Energy 0.207538 Eh
Thermal correction to Enthalpy 0.208482 Eh
Thermal correction to Gibbs Free Energy 0.125928 Eh
Sum of electronic and zero-point Energies -1906.471162 Eh
Sum of electronic and thermal Energies -1906.446882 Eh
Sum of electronic and thermal Enthalpies -1906.445938 Eh
Sum of electronic and thermal Free Energies -1906.528491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1709 0.3263 0.0180 1.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8671 -159.3685 -175.2629 10.0293 -0.8436 -1.0633

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