GENERAL INFO

Title: 000147822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 2 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: -1033.60690753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0093 2.3538 -2.9542 4.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6585 -79.5126 -77.7110 -5.8640 -10.3393 0.8281

JOB |

Energies

Energy Value Units
SCF Done: -1033.60691682 Eh
Zero-point correction 0.104279 Eh
Thermal correction to Energy 0.116244 Eh
Thermal correction to Enthalpy 0.117188 Eh
Thermal correction to Gibbs Free Energy 0.065951 Eh
Sum of electronic and zero-point Energies -1033.502638 Eh
Sum of electronic and thermal Energies -1033.490673 Eh
Sum of electronic and thermal Enthalpies -1033.489729 Eh
Sum of electronic and thermal Free Energies -1033.540965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9115 2.8482 2.5569 4.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5110 -79.2642 -79.8866 3.8886 -10.3292 0.6501

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