GENERAL INFO

Title: 000255123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9F3O2S
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: -1233.45716451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5733 1.1549 3.7385 6.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3091 -97.5424 -105.2593 -7.4732 0.3667 3.9693

JOB |

Energies

Energy Value Units
SCF Done: -1233.45715087 Eh
Zero-point correction 0.169075 Eh
Thermal correction to Energy 0.185887 Eh
Thermal correction to Enthalpy 0.186831 Eh
Thermal correction to Gibbs Free Energy 0.120717 Eh
Sum of electronic and zero-point Energies -1233.288075 Eh
Sum of electronic and thermal Energies -1233.271264 Eh
Sum of electronic and thermal Enthalpies -1233.270320 Eh
Sum of electronic and thermal Free Energies -1233.336434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2200 -1.7699 3.9988 6.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3286 -104.5622 -98.7333 -6.2847 -4.8933 3.6518

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