GENERAL INFO

Title: 000186747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 F 3 N 1 O 4 S 2
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: -2029.34652738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0810 2.7283 1.4065 3.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3683 -161.6290 -158.0424 -33.7817 25.0276 5.9328

JOB |

Energies

Energy Value Units
SCF Done: -2029.34651322 Eh
Zero-point correction 0.263334 Eh
Thermal correction to Energy 0.289978 Eh
Thermal correction to Enthalpy 0.290922 Eh
Thermal correction to Gibbs Free Energy 0.202413 Eh
Sum of electronic and zero-point Energies -2029.083179 Eh
Sum of electronic and thermal Energies -2029.056536 Eh
Sum of electronic and thermal Enthalpies -2029.055591 Eh
Sum of electronic and thermal Free Energies -2029.144101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.7248 -1.4156 3.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0574 -157.4816 -155.0651 33.2441 23.4175 -2.8473

Report data Creative Commons License
This HTML file Creative Commons License