GENERAL INFO

Title: 000013437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 2 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: -1171.22727483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2239 -2.5500 -1.0489 3.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5841 -98.4570 -104.4923 -1.6804 11.5911 0.1730

JOB |

Energies

Energy Value Units
SCF Done: -1171.22730601 Eh
Zero-point correction 0.177100 Eh
Thermal correction to Energy 0.192626 Eh
Thermal correction to Enthalpy 0.193570 Eh
Thermal correction to Gibbs Free Energy 0.132133 Eh
Sum of electronic and zero-point Energies -1171.050206 Eh
Sum of electronic and thermal Energies -1171.034680 Eh
Sum of electronic and thermal Enthalpies -1171.033736 Eh
Sum of electronic and thermal Free Energies -1171.095173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3107 2.6728 -0.2550 3.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1902 -97.9293 -103.4660 2.0898 -12.2597 1.9514

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