GENERAL INFO

Title: 000109920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -2400.47486883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4170 5.4266 -0.7771 7.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7631 -180.2054 -180.3089 -20.3643 2.1356 3.9887

JOB |

Energies

Energy Value Units
SCF Done: -2400.47487385 Eh
Zero-point correction 0.241867 Eh
Thermal correction to Energy 0.274935 Eh
Thermal correction to Enthalpy 0.275879 Eh
Thermal correction to Gibbs Free Energy 0.173801 Eh
Sum of electronic and zero-point Energies -2400.233007 Eh
Sum of electronic and thermal Energies -2400.199939 Eh
Sum of electronic and thermal Enthalpies -2400.198995 Eh
Sum of electronic and thermal Free Energies -2400.301073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3513 -5.1854 1.9694 7.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4013 -183.0568 -177.1447 -19.9453 7.7818 -1.8050

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