GENERAL INFO

Title: 000136286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1377.82962681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3885 3.9663 -0.2812 5.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7394 -81.0196 -89.4676 -1.7851 -0.0895 0.3350

JOB |

Energies

Energy Value Units
SCF Done: -1377.82959966 Eh
Zero-point correction 0.115347 Eh
Thermal correction to Energy 0.127763 Eh
Thermal correction to Enthalpy 0.128707 Eh
Thermal correction to Gibbs Free Energy 0.075937 Eh
Sum of electronic and zero-point Energies -1377.714253 Eh
Sum of electronic and thermal Energies -1377.701837 Eh
Sum of electronic and thermal Enthalpies -1377.700892 Eh
Sum of electronic and thermal Free Energies -1377.753662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4818 3.8704 0.0499 5.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5401 -80.5118 -89.5242 -4.1349 0.8914 -0.0767

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