GENERAL INFO

Title: 000104103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 F 13 N 2 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2420.23660516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.9884 -3.9412 -3.0278 28.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.4248 -161.5954 -174.5513 30.3082 4.0249 -9.2152

JOB |

Energies

Energy Value Units
SCF Done: -2420.23654520 Eh
Zero-point correction 0.296811 Eh
Thermal correction to Energy 0.330171 Eh
Thermal correction to Enthalpy 0.331116 Eh
Thermal correction to Gibbs Free Energy 0.229325 Eh
Sum of electronic and zero-point Energies -2419.939734 Eh
Sum of electronic and thermal Energies -2419.906374 Eh
Sum of electronic and thermal Enthalpies -2419.905430 Eh
Sum of electronic and thermal Free Energies -2420.007220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.0782 5.0747 -2.6276 27.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5638 -157.1758 -175.6101 36.2597 -1.9063 9.0063

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