GENERAL INFO

Title: 000068479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 F 1 O 1 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: -995.660005088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6078 3.4712 0.7047 3.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1807 -87.9924 -88.4826 -11.1090 0.4891 -2.7074

JOB |

Energies

Energy Value Units
SCF Done: -995.659989573 Eh
Zero-point correction 0.146049 Eh
Thermal correction to Energy 0.157626 Eh
Thermal correction to Enthalpy 0.158571 Eh
Thermal correction to Gibbs Free Energy 0.107105 Eh
Sum of electronic and zero-point Energies -995.513941 Eh
Sum of electronic and thermal Energies -995.502363 Eh
Sum of electronic and thermal Enthalpies -995.501419 Eh
Sum of electronic and thermal Free Energies -995.552884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4433 -3.5569 0.6294 3.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7986 -86.8274 -88.3158 -10.5932 -0.7146 2.3904

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