GENERAL INFO

Title: 000137761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 F 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: -1338.56378040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2891 1.2689 -0.0154 7.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5298 -77.4913 -83.0060 -0.8031 0.2267 0.4072

JOB |

Energies

Energy Value Units
SCF Done: -1338.56372099 Eh
Zero-point correction 0.088231 Eh
Thermal correction to Energy 0.098984 Eh
Thermal correction to Enthalpy 0.099928 Eh
Thermal correction to Gibbs Free Energy 0.050409 Eh
Sum of electronic and zero-point Energies -1338.475490 Eh
Sum of electronic and thermal Energies -1338.464737 Eh
Sum of electronic and thermal Enthalpies -1338.463793 Eh
Sum of electronic and thermal Free Energies -1338.513312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2550 1.0529 0.9997 7.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7743 -77.4488 -83.0394 1.5089 0.7932 0.5051

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