GENERAL INFO

Title: 000109951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 15 N 1 O 2 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: -2405.90432033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8113 -3.1299 0.0655 4.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8144 -173.4527 -164.9866 13.9698 -0.9569 -1.8911

JOB |

Energies

Energy Value Units
SCF Done: -2405.90432843 Eh
Zero-point correction 0.137501 Eh
Thermal correction to Energy 0.165972 Eh
Thermal correction to Enthalpy 0.166917 Eh
Thermal correction to Gibbs Free Energy 0.078040 Eh
Sum of electronic and zero-point Energies -2405.766827 Eh
Sum of electronic and thermal Energies -2405.738356 Eh
Sum of electronic and thermal Enthalpies -2405.737412 Eh
Sum of electronic and thermal Free Energies -2405.826289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6350 3.1625 1.0548 4.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7212 -171.4906 -164.2651 -14.8585 -7.4562 -0.3718

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