GENERAL INFO

Title: 000189431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 F 1 N 1 S 1
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: -1285.04883122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4833 -2.5789 0.0843 4.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1563 -122.3012 -137.1374 2.0061 2.9634 -3.0396

JOB |

Energies

Energy Value Units
SCF Done: -1285.04879874 Eh
Zero-point correction 0.292470 Eh
Thermal correction to Energy 0.312408 Eh
Thermal correction to Enthalpy 0.313352 Eh
Thermal correction to Gibbs Free Energy 0.242093 Eh
Sum of electronic and zero-point Energies -1284.756329 Eh
Sum of electronic and thermal Energies -1284.736391 Eh
Sum of electronic and thermal Enthalpies -1284.735447 Eh
Sum of electronic and thermal Free Energies -1284.806705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8372 1.9739 0.4117 4.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5437 -122.6460 -137.9932 -0.6244 -3.9108 -0.4162

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