GENERAL INFO

Title: 000267628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20FNO4S
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: -1587.88885963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4609 4.1431 2.5948 8.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3846 -180.5920 -150.1718 16.5043 -1.6426 -2.5136

JOB |

Energies

Energy Value Units
SCF Done: -1587.88882529 Eh
Zero-point correction 0.355372 Eh
Thermal correction to Energy 0.379691 Eh
Thermal correction to Enthalpy 0.380635 Eh
Thermal correction to Gibbs Free Energy 0.298183 Eh
Sum of electronic and zero-point Energies -1587.533453 Eh
Sum of electronic and thermal Energies -1587.509134 Eh
Sum of electronic and thermal Enthalpies -1587.508190 Eh
Sum of electronic and thermal Free Energies -1587.590643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4014 3.9814 -2.9693 8.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5222 -179.3795 -150.7467 -15.3650 -0.4911 4.6976

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