GENERAL INFO

Title: 000068965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 F 1 O 3 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: -919.851863140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0964 -0.9898 -2.0497 2.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1907 -68.2417 -72.1947 23.7320 1.5314 2.9854

JOB |

Energies

Energy Value Units
SCF Done: -919.851873483 Eh
Zero-point correction 0.161449 Eh
Thermal correction to Energy 0.174693 Eh
Thermal correction to Enthalpy 0.175637 Eh
Thermal correction to Gibbs Free Energy 0.118872 Eh
Sum of electronic and zero-point Energies -919.690425 Eh
Sum of electronic and thermal Energies -919.677181 Eh
Sum of electronic and thermal Enthalpies -919.676237 Eh
Sum of electronic and thermal Free Energies -919.733002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0820 1.1535 -1.9703 2.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0949 -67.3255 -72.7468 23.5195 1.0755 -2.2806

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