GENERAL INFO

Title: 000109918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 11 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: -2162.92152316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2725 4.0865 -4.9677 7.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7053 -160.8960 -167.1117 15.4079 -20.8298 4.2289

JOB |

Energies

Energy Value Units
SCF Done: -2162.92152340 Eh
Zero-point correction 0.231228 Eh
Thermal correction to Energy 0.261216 Eh
Thermal correction to Enthalpy 0.262160 Eh
Thermal correction to Gibbs Free Energy 0.166385 Eh
Sum of electronic and zero-point Energies -2162.690295 Eh
Sum of electronic and thermal Energies -2162.660307 Eh
Sum of electronic and thermal Enthalpies -2162.659363 Eh
Sum of electronic and thermal Free Energies -2162.755138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8103 -3.8541 5.4160 7.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3437 -160.3314 -163.0778 17.7058 -20.9600 2.3744

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