GENERAL INFO

Title: 000067608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 1 N 1 O 3 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: -1086.94531637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5526 -4.5863 -0.4608 9.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4364 -86.2720 -94.4071 12.4095 -1.5361 -0.2348

JOB |

Energies

Energy Value Units
SCF Done: -1086.94531814 Eh
Zero-point correction 0.150886 Eh
Thermal correction to Energy 0.164356 Eh
Thermal correction to Enthalpy 0.165300 Eh
Thermal correction to Gibbs Free Energy 0.109198 Eh
Sum of electronic and zero-point Energies -1086.794432 Eh
Sum of electronic and thermal Energies -1086.780962 Eh
Sum of electronic and thermal Enthalpies -1086.780018 Eh
Sum of electronic and thermal Free Energies -1086.836120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6127 4.4701 -0.4809 9.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0936 -86.5176 -94.3997 14.0098 1.2699 0.1258

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