GENERAL INFO

Title: 000044658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -768.543851844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5023 -0.7733 0.9978 1.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3269 -60.5620 -54.9313 6.8735 -5.7767 2.9708

JOB |

Energies

Energy Value Units
SCF Done: -768.543820304 Eh
Zero-point correction 0.132912 Eh
Thermal correction to Energy 0.143082 Eh
Thermal correction to Enthalpy 0.144026 Eh
Thermal correction to Gibbs Free Energy 0.095240 Eh
Sum of electronic and zero-point Energies -768.410908 Eh
Sum of electronic and thermal Energies -768.400738 Eh
Sum of electronic and thermal Enthalpies -768.399794 Eh
Sum of electronic and thermal Free Energies -768.448580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4303 1.1227 0.6332 1.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5677 -62.3539 -53.8505 8.1681 2.6791 -0.3869

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