GENERAL INFO

Title: 000103340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -883.976024712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4653 -1.6731 -0.1916 6.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1032 -71.9340 -73.1006 -2.1069 -0.3017 0.2032

JOB |

Energies

Energy Value Units
SCF Done: -883.976052549 Eh
Zero-point correction 0.185528 Eh
Thermal correction to Energy 0.198924 Eh
Thermal correction to Enthalpy 0.199868 Eh
Thermal correction to Gibbs Free Energy 0.143750 Eh
Sum of electronic and zero-point Energies -883.790525 Eh
Sum of electronic and thermal Energies -883.777129 Eh
Sum of electronic and thermal Enthalpies -883.776185 Eh
Sum of electronic and thermal Free Energies -883.832303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4602 1.7036 0.0242 6.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7162 -71.8971 -73.1335 -1.7065 0.0220 -0.0521

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