GENERAL INFO

Title: 000160369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 F 3 N 1 O 3 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: -1633.92854873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7296 2.7622 -1.3043 3.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9198 -152.7554 -150.0682 -3.2907 -1.5002 6.8179

JOB |

Energies

Energy Value Units
SCF Done: -1633.92848223 Eh
Zero-point correction 0.298769 Eh
Thermal correction to Energy 0.322873 Eh
Thermal correction to Enthalpy 0.323817 Eh
Thermal correction to Gibbs Free Energy 0.240417 Eh
Sum of electronic and zero-point Energies -1633.629713 Eh
Sum of electronic and thermal Energies -1633.605609 Eh
Sum of electronic and thermal Enthalpies -1633.604665 Eh
Sum of electronic and thermal Free Energies -1633.688065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7398 -2.5021 -1.7427 3.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1077 -151.1331 -152.3154 -3.7884 0.4761 -7.0837

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