GENERAL INFO

Title: 000044657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -843.680917134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7237 2.0327 -0.0874 2.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9696 -57.0370 -65.7731 -3.4768 1.4144 1.1688

JOB |

Energies

Energy Value Units
SCF Done: -843.680935510 Eh
Zero-point correction 0.136644 Eh
Thermal correction to Energy 0.147866 Eh
Thermal correction to Enthalpy 0.148810 Eh
Thermal correction to Gibbs Free Energy 0.098043 Eh
Sum of electronic and zero-point Energies -843.544291 Eh
Sum of electronic and thermal Energies -843.533070 Eh
Sum of electronic and thermal Enthalpies -843.532126 Eh
Sum of electronic and thermal Free Energies -843.582893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7613 -1.0736 -1.7114 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4679 -64.6016 -58.4526 3.2698 2.7503 3.0936

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