GENERAL INFO

Title: 000287251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15F3O3S
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: -1540.38671253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6966 2.3661 -3.0153 4.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9876 -138.3966 -151.2320 6.2678 22.6456 2.0862

JOB |

Energies

Energy Value Units
SCF Done: -1540.38667175 Eh
Zero-point correction 0.274859 Eh
Thermal correction to Energy 0.297775 Eh
Thermal correction to Enthalpy 0.298719 Eh
Thermal correction to Gibbs Free Energy 0.217560 Eh
Sum of electronic and zero-point Energies -1540.111813 Eh
Sum of electronic and thermal Energies -1540.088897 Eh
Sum of electronic and thermal Enthalpies -1540.087953 Eh
Sum of electronic and thermal Free Energies -1540.169112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 -2.7934 -2.7859 4.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0578 -153.6444 -140.4701 17.6246 1.5263 1.2675

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