GENERAL INFO

Title: 000009843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 1 F 1 O 1 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: -1188.65967965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5751 -0.0543 -1.5147 1.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7353 -61.1193 -61.2289 -12.1118 -3.9469 -1.7890

JOB |

Energies

Energy Value Units
SCF Done: -1188.65969357 Eh
Zero-point correction 0.095770 Eh
Thermal correction to Energy 0.104668 Eh
Thermal correction to Enthalpy 0.105612 Eh
Thermal correction to Gibbs Free Energy 0.058981 Eh
Sum of electronic and zero-point Energies -1188.563924 Eh
Sum of electronic and thermal Energies -1188.555026 Eh
Sum of electronic and thermal Enthalpies -1188.554082 Eh
Sum of electronic and thermal Free Energies -1188.600713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6454 -0.3714 1.4400 1.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9015 -60.5668 -59.6630 12.4029 -1.2940 1.2324

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