GENERAL INFO

Title: 000067797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 F 2 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: -943.882983168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6414 -1.6839 -1.4683 6.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6274 -71.2973 -69.3267 10.4758 0.6501 -1.1336

JOB |

Energies

Energy Value Units
SCF Done: -943.882980653 Eh
Zero-point correction 0.150457 Eh
Thermal correction to Energy 0.163129 Eh
Thermal correction to Enthalpy 0.164073 Eh
Thermal correction to Gibbs Free Energy 0.108605 Eh
Sum of electronic and zero-point Energies -943.732524 Eh
Sum of electronic and thermal Energies -943.719852 Eh
Sum of electronic and thermal Enthalpies -943.718908 Eh
Sum of electronic and thermal Free Energies -943.774375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6447 -1.2826 -1.8188 6.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7853 -70.6800 -69.9115 10.5167 3.5654 -1.4174

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