GENERAL INFO

Title: 000180830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 5 N 1 O 1 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: -1334.54502404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7133 2.6964 -0.1376 6.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2962 -98.3119 -102.2893 -9.3718 5.7597 5.4410

JOB |

Energies

Energy Value Units
SCF Done: -1334.54498271 Eh
Zero-point correction 0.132953 Eh
Thermal correction to Energy 0.149099 Eh
Thermal correction to Enthalpy 0.150043 Eh
Thermal correction to Gibbs Free Energy 0.087898 Eh
Sum of electronic and zero-point Energies -1334.412029 Eh
Sum of electronic and thermal Energies -1334.395884 Eh
Sum of electronic and thermal Enthalpies -1334.394940 Eh
Sum of electronic and thermal Free Energies -1334.457085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2666 -3.0217 -1.7497 6.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8516 -94.0637 -105.6672 -5.5182 -10.9374 1.7924

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