GENERAL INFO

Title: 000207238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21F3N2OS
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: -1541.23324603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8717 0.9191 -0.8379 6.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2122 -151.0886 -148.4348 -19.5448 -3.1291 -7.3534

JOB |

Energies

Energy Value Units
SCF Done: -1541.23321104 Eh
Zero-point correction 0.353274 Eh
Thermal correction to Energy 0.376616 Eh
Thermal correction to Enthalpy 0.377560 Eh
Thermal correction to Gibbs Free Energy 0.296922 Eh
Sum of electronic and zero-point Energies -1540.879937 Eh
Sum of electronic and thermal Energies -1540.856595 Eh
Sum of electronic and thermal Enthalpies -1540.855651 Eh
Sum of electronic and thermal Free Energies -1540.936289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6195 1.9436 -0.8191 6.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4251 -144.9746 -148.2796 -17.6010 -4.0649 -6.4697

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