GENERAL INFO

Title: 000068032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1225.67912280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3927 -0.2966 1.0904 1.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2040 -63.5248 -61.5207 -7.6975 -5.5554 2.2345

JOB |

Energies

Energy Value Units
SCF Done: -1225.67908576 Eh
Zero-point correction 0.093956 Eh
Thermal correction to Energy 0.104351 Eh
Thermal correction to Enthalpy 0.105296 Eh
Thermal correction to Gibbs Free Energy 0.055193 Eh
Sum of electronic and zero-point Energies -1225.585129 Eh
Sum of electronic and thermal Energies -1225.574734 Eh
Sum of electronic and thermal Enthalpies -1225.573790 Eh
Sum of electronic and thermal Free Energies -1225.623893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4564 -1.1039 0.0567 1.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7943 -62.2750 -61.7688 -2.1694 -8.0501 3.0703

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