GENERAL INFO

Title: 000277380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18FNO2S
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: -1550.71279998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0388 3.6603 -0.8997 3.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2731 -160.0807 -143.1577 -3.8784 2.0722 6.8756

JOB |

Energies

Energy Value Units
SCF Done: -1550.71276799 Eh
Zero-point correction 0.341716 Eh
Thermal correction to Energy 0.365786 Eh
Thermal correction to Enthalpy 0.366730 Eh
Thermal correction to Gibbs Free Energy 0.285665 Eh
Sum of electronic and zero-point Energies -1550.371052 Eh
Sum of electronic and thermal Energies -1550.346982 Eh
Sum of electronic and thermal Enthalpies -1550.346038 Eh
Sum of electronic and thermal Free Energies -1550.427103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8353 3.4997 -1.5318 3.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3431 -155.4780 -147.2235 -0.1810 5.4998 9.4350

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