GENERAL INFO

Title: 000057975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35618
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: -843.679549035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3573 -0.8962 -0.5425 3.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9066 -64.8860 -60.0353 8.0773 -2.9225 0.5174

JOB |

Energies

Energy Value Units
SCF Done: -843.679537506 Eh
Zero-point correction 0.136486 Eh
Thermal correction to Energy 0.147878 Eh
Thermal correction to Enthalpy 0.148823 Eh
Thermal correction to Gibbs Free Energy 0.097186 Eh
Sum of electronic and zero-point Energies -843.543051 Eh
Sum of electronic and thermal Energies -843.531659 Eh
Sum of electronic and thermal Enthalpies -843.530715 Eh
Sum of electronic and thermal Free Energies -843.582351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4115 -0.6179 0.5901 3.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8275 -66.4877 -60.4378 -6.6650 -3.6286 -1.5030

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