GENERAL INFO

Title: 000288013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClFNO2S
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: -1781.59123617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5418 -6.9607 0.8695 11.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1065 -142.3235 -151.0123 24.0126 7.9633 4.2464

JOB |

Energies

Energy Value Units
SCF Done: -1781.59122107 Eh
Zero-point correction 0.295381 Eh
Thermal correction to Energy 0.318086 Eh
Thermal correction to Enthalpy 0.319031 Eh
Thermal correction to Gibbs Free Energy 0.238287 Eh
Sum of electronic and zero-point Energies -1781.295840 Eh
Sum of electronic and thermal Energies -1781.273135 Eh
Sum of electronic and thermal Enthalpies -1781.272190 Eh
Sum of electronic and thermal Free Energies -1781.352934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6253 6.8800 0.6630 11.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2979 -138.6831 -151.2946 20.9094 -7.9675 -3.6391

Report data Creative Commons License
This HTML file Creative Commons License