GENERAL INFO

Title: 000109969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 11 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: -1930.77760195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3537 -3.9107 0.8329 5.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5821 -126.3399 -134.0615 14.5955 -0.3161 2.8979

JOB |

Energies

Energy Value Units
SCF Done: -1930.77759205 Eh
Zero-point correction 0.115669 Eh
Thermal correction to Energy 0.138993 Eh
Thermal correction to Enthalpy 0.139937 Eh
Thermal correction to Gibbs Free Energy 0.061842 Eh
Sum of electronic and zero-point Energies -1930.661923 Eh
Sum of electronic and thermal Energies -1930.638599 Eh
Sum of electronic and thermal Enthalpies -1930.637655 Eh
Sum of electronic and thermal Free Energies -1930.715750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5890 1.8313 -3.3154 5.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7469 -134.6599 -128.0595 4.4701 -12.2701 0.7871

Report data Creative Commons License
This HTML file Creative Commons License