GENERAL INFO

Title: 000009588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5948
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: -1338.57320056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7399 0.0065 0.3240 4.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4896 -71.6472 -83.1532 0.0301 -0.1626 0.0643

JOB |

Energies

Energy Value Units
SCF Done: -1338.57322146 Eh
Zero-point correction 0.088284 Eh
Thermal correction to Energy 0.099003 Eh
Thermal correction to Enthalpy 0.099947 Eh
Thermal correction to Gibbs Free Energy 0.050282 Eh
Sum of electronic and zero-point Energies -1338.484937 Eh
Sum of electronic and thermal Energies -1338.474218 Eh
Sum of electronic and thermal Enthalpies -1338.473274 Eh
Sum of electronic and thermal Free Energies -1338.522940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7497 -0.0013 0.1053 4.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6313 -71.6519 -83.3071 0.0493 -1.8538 0.2404

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