GENERAL INFO

Title: 000213286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15F3O3S
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: -1426.36757567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1992 -0.1334 -0.9136 5.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0176 -117.6438 -122.9657 0.5585 1.9709 4.9540

JOB |

Energies

Energy Value Units
SCF Done: -1426.36759655 Eh
Zero-point correction 0.257106 Eh
Thermal correction to Energy 0.278812 Eh
Thermal correction to Enthalpy 0.279756 Eh
Thermal correction to Gibbs Free Energy 0.202411 Eh
Sum of electronic and zero-point Energies -1426.110491 Eh
Sum of electronic and thermal Energies -1426.088784 Eh
Sum of electronic and thermal Enthalpies -1426.087840 Eh
Sum of electronic and thermal Free Energies -1426.165186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0322 0.8942 -1.3288 5.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5303 -114.7725 -125.8765 -0.1643 -0.5100 -0.5134

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