GENERAL INFO

Title: 000067805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 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: -1147.07795459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1883 -0.4473 2.4508 4.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4053 -52.4708 -49.2417 -0.4345 2.2943 -0.5774

JOB |

Energies

Energy Value Units
SCF Done: -1147.07792955 Eh
Zero-point correction 0.036440 Eh
Thermal correction to Energy 0.043907 Eh
Thermal correction to Enthalpy 0.044851 Eh
Thermal correction to Gibbs Free Energy 0.003397 Eh
Sum of electronic and zero-point Energies -1147.041490 Eh
Sum of electronic and thermal Energies -1147.034023 Eh
Sum of electronic and thermal Enthalpies -1147.033079 Eh
Sum of electronic and thermal Free Energies -1147.074533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3182 2.3154 0.0172 4.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9890 -49.4019 -52.5731 1.7966 0.0270 0.0096

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