GENERAL INFO

Title: 000218944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17FN2O2S
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: -1338.40027829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8479 -1.5446 -0.1222 1.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8436 -125.7435 -128.4718 0.3541 2.0281 1.6483

JOB |

Energies

Energy Value Units
SCF Done: -1338.40023779 Eh
Zero-point correction 0.297711 Eh
Thermal correction to Energy 0.316851 Eh
Thermal correction to Enthalpy 0.317796 Eh
Thermal correction to Gibbs Free Energy 0.247435 Eh
Sum of electronic and zero-point Energies -1338.102526 Eh
Sum of electronic and thermal Energies -1338.083386 Eh
Sum of electronic and thermal Enthalpies -1338.082442 Eh
Sum of electronic and thermal Free Energies -1338.152803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8807 1.4952 0.3275 1.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0824 -126.6040 -128.0788 -0.4651 -2.0358 2.0099

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