GENERAL INFO

Title: 000289148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13F3O2S
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: -1273.85246892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6786 -0.0267 1.8402 5.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1031 -112.5786 -106.0416 -9.4870 -2.5369 -2.8839

JOB |

Energies

Energy Value Units
SCF Done: -1273.85245039 Eh
Zero-point correction 0.218573 Eh
Thermal correction to Energy 0.237181 Eh
Thermal correction to Enthalpy 0.238125 Eh
Thermal correction to Gibbs Free Energy 0.169081 Eh
Sum of electronic and zero-point Energies -1273.633878 Eh
Sum of electronic and thermal Energies -1273.615269 Eh
Sum of electronic and thermal Enthalpies -1273.614325 Eh
Sum of electronic and thermal Free Energies -1273.683369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8882 -0.7029 0.9389 5.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4050 -113.6843 -103.5982 -10.6119 -0.8507 -0.1973

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