GENERAL INFO

Title: 000261721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21FO3S
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: -1610.79949236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2363 4.2385 2.6832 5.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1805 -167.8878 -170.2730 22.5234 22.8837 -0.7411

JOB |

Energies

Energy Value Units
SCF Done: -1610.79949590 Eh
Zero-point correction 0.375374 Eh
Thermal correction to Energy 0.401923 Eh
Thermal correction to Enthalpy 0.402867 Eh
Thermal correction to Gibbs Free Energy 0.314218 Eh
Sum of electronic and zero-point Energies -1610.424122 Eh
Sum of electronic and thermal Energies -1610.397573 Eh
Sum of electronic and thermal Enthalpies -1610.396629 Eh
Sum of electronic and thermal Free Energies -1610.485278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7899 4.7644 1.8344 5.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4109 -171.2702 -168.7697 22.7059 18.1637 -1.7268

Report data Creative Commons License
This HTML file Creative Commons License