GENERAL INFO

Title: 000110556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 13 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: -2321.97293960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7786 0.1504 -2.7098 3.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8892 -164.3328 -167.3634 1.8092 3.3794 -0.0901

JOB |

Energies

Energy Value Units
SCF Done: -2321.97283094 Eh
Zero-point correction 0.185787 Eh
Thermal correction to Energy 0.215223 Eh
Thermal correction to Enthalpy 0.216167 Eh
Thermal correction to Gibbs Free Energy 0.123470 Eh
Sum of electronic and zero-point Energies -2321.787044 Eh
Sum of electronic and thermal Energies -2321.757608 Eh
Sum of electronic and thermal Enthalpies -2321.756664 Eh
Sum of electronic and thermal Free Energies -2321.849361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8391 -0.1893 -2.6428 3.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4037 -164.1921 -167.4716 2.0831 -3.5369 -0.3730

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