GENERAL INFO

Title: 000067610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 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: -954.308805009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6013 0.9259 0.0421 7.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3523 -67.2580 -75.6851 -0.0425 2.3068 2.8596

JOB |

Energies

Energy Value Units
SCF Done: -954.308807106 Eh
Zero-point correction 0.099700 Eh
Thermal correction to Energy 0.109987 Eh
Thermal correction to Enthalpy 0.110931 Eh
Thermal correction to Gibbs Free Energy 0.062313 Eh
Sum of electronic and zero-point Energies -954.209107 Eh
Sum of electronic and thermal Energies -954.198820 Eh
Sum of electronic and thermal Enthalpies -954.197876 Eh
Sum of electronic and thermal Free Energies -954.246494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6454 0.0214 -0.4321 7.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4851 -66.2779 -76.4814 -0.0730 2.2620 -0.0222

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