GENERAL INFO

Title: 000074242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 1 F 3 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: -1384.67164726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4703 -0.7043 -2.7191 3.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3558 -69.4143 -66.2551 0.1080 -0.0714 0.7906

JOB |

Energies

Energy Value Units
SCF Done: -1384.67161054 Eh
Zero-point correction 0.048179 Eh
Thermal correction to Energy 0.058609 Eh
Thermal correction to Enthalpy 0.059553 Eh
Thermal correction to Gibbs Free Energy 0.008749 Eh
Sum of electronic and zero-point Energies -1384.623432 Eh
Sum of electronic and thermal Energies -1384.613002 Eh
Sum of electronic and thermal Enthalpies -1384.612057 Eh
Sum of electronic and thermal Free Energies -1384.662862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0802 2.9762 -0.1650 3.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3163 -66.8188 -69.5895 0.1919 0.1198 -0.1574

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