GENERAL INFO

Title: 000285387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13F3O3S
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: -1501.13394648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9387 0.5367 -1.7616 4.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2483 -141.0274 -137.4919 -11.0683 8.6360 9.0706

JOB |

Energies

Energy Value Units
SCF Done: -1501.13397024 Eh
Zero-point correction 0.246210 Eh
Thermal correction to Energy 0.266957 Eh
Thermal correction to Enthalpy 0.267902 Eh
Thermal correction to Gibbs Free Energy 0.193081 Eh
Sum of electronic and zero-point Energies -1500.887760 Eh
Sum of electronic and thermal Energies -1500.867013 Eh
Sum of electronic and thermal Enthalpies -1500.866069 Eh
Sum of electronic and thermal Free Energies -1500.940889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9680 0.6578 1.6531 4.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0942 -147.2882 -132.4626 8.8851 5.5764 -6.4405

Report data Creative Commons License
This HTML file Creative Commons License