GENERAL INFO

Title: 000100525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 F 3 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: -1499.01906794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4764 -0.1613 -1.3008 3.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7387 -81.3566 -81.5326 -10.4465 4.3188 0.7670

JOB |

Energies

Energy Value Units
SCF Done: -1499.01900524 Eh
Zero-point correction 0.078816 Eh
Thermal correction to Energy 0.091835 Eh
Thermal correction to Enthalpy 0.092780 Eh
Thermal correction to Gibbs Free Energy 0.037319 Eh
Sum of electronic and zero-point Energies -1498.940189 Eh
Sum of electronic and thermal Energies -1498.927170 Eh
Sum of electronic and thermal Enthalpies -1498.926226 Eh
Sum of electronic and thermal Free Energies -1498.981686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4719 0.3187 -1.2802 3.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4339 -78.5014 -81.4393 -11.9898 3.9948 0.2944

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