GENERAL INFO

Title: 000214685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12F3NO2S
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: -1480.27047322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9396 -0.8228 1.6588 5.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4462 -118.8726 -140.1998 -13.9627 -1.3818 0.8061

JOB |

Energies

Energy Value Units
SCF Done: -1480.27046698 Eh
Zero-point correction 0.241655 Eh
Thermal correction to Energy 0.260255 Eh
Thermal correction to Enthalpy 0.261199 Eh
Thermal correction to Gibbs Free Energy 0.192652 Eh
Sum of electronic and zero-point Energies -1480.028812 Eh
Sum of electronic and thermal Energies -1480.010212 Eh
Sum of electronic and thermal Enthalpies -1480.009268 Eh
Sum of electronic and thermal Free Energies -1480.077815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9370 0.9346 -1.6066 5.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0249 -118.9577 -139.8887 13.3165 2.3311 1.3715

Report data Creative Commons License
This HTML file Creative Commons License