GENERAL INFO

Title: 000285388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179355
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: -1540.39076864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2455 -0.0458 -2.0577 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8369 -147.5310 -143.5521 -11.0095 -9.5728 -9.0331

JOB |

Energies

Energy Value Units
SCF Done: -1540.39072379 Eh
Zero-point correction 0.272948 Eh
Thermal correction to Energy 0.295698 Eh
Thermal correction to Enthalpy 0.296642 Eh
Thermal correction to Gibbs Free Energy 0.215784 Eh
Sum of electronic and zero-point Energies -1540.117776 Eh
Sum of electronic and thermal Energies -1540.095026 Eh
Sum of electronic and thermal Enthalpies -1540.094082 Eh
Sum of electronic and thermal Free Energies -1540.174940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2542 0.1719 -2.0397 3.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3317 -152.9693 -139.6743 -7.7074 6.5289 7.2603

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