GENERAL INFO

Title: 000252678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15F2NO2S
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: -1229.86278178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7323 -0.5657 3.1522 6.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5896 -112.2250 -122.7263 -2.4070 -0.1909 -6.5233

JOB |

Energies

Energy Value Units
SCF Done: -1229.86277389 Eh
Zero-point correction 0.244549 Eh
Thermal correction to Energy 0.262866 Eh
Thermal correction to Enthalpy 0.263810 Eh
Thermal correction to Gibbs Free Energy 0.195505 Eh
Sum of electronic and zero-point Energies -1229.618225 Eh
Sum of electronic and thermal Energies -1229.599908 Eh
Sum of electronic and thermal Enthalpies -1229.598964 Eh
Sum of electronic and thermal Free Energies -1229.667269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6740 1.2311 -3.0666 6.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5759 -123.7027 -111.2109 4.8940 1.7020 5.6277

Report data Creative Commons License
This HTML file Creative Commons License