GENERAL INFO

Title: 000157337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 F 13 N 2 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: -2534.35814119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3187 0.4519 -1.3362 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7425 -190.6670 -199.1936 -6.9850 10.5103 0.6148

JOB |

Energies

Energy Value Units
SCF Done: -2534.35815258 Eh
Zero-point correction 0.311372 Eh
Thermal correction to Energy 0.347541 Eh
Thermal correction to Enthalpy 0.348485 Eh
Thermal correction to Gibbs Free Energy 0.238840 Eh
Sum of electronic and zero-point Energies -2534.046781 Eh
Sum of electronic and thermal Energies -2534.010611 Eh
Sum of electronic and thermal Enthalpies -2534.009667 Eh
Sum of electronic and thermal Free Energies -2534.119313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8760 1.5956 -1.1403 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9488 -198.4915 -200.1226 0.2089 -5.1952 -7.7523

Report data Creative Commons License
This HTML file Creative Commons License