GENERAL INFO

Title: 000181403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 F 3 O 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: -1433.07232143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8172 -2.3661 1.2898 2.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7463 -148.9659 -135.4862 13.7718 0.8695 -1.2171

JOB |

Energies

Energy Value Units
SCF Done: -1433.07216221 Eh
Zero-point correction 0.361342 Eh
Thermal correction to Energy 0.384780 Eh
Thermal correction to Enthalpy 0.385724 Eh
Thermal correction to Gibbs Free Energy 0.301612 Eh
Sum of electronic and zero-point Energies -1432.710820 Eh
Sum of electronic and thermal Energies -1432.687383 Eh
Sum of electronic and thermal Enthalpies -1432.686438 Eh
Sum of electronic and thermal Free Energies -1432.770550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8450 -2.0764 1.7032 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7595 -148.0334 -135.8222 14.5923 -1.7253 1.5789

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