GENERAL INFO

Title: 000266513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17F3N2O8S2
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: -2310.23461960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7524 -5.1666 -2.6169 5.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3612 -212.5540 -189.5583 -8.3874 3.6735 13.9739

JOB |

Energies

Energy Value Units
SCF Done: -2310.23453684 Eh
Zero-point correction 0.307409 Eh
Thermal correction to Energy 0.337784 Eh
Thermal correction to Enthalpy 0.338728 Eh
Thermal correction to Gibbs Free Energy 0.240721 Eh
Sum of electronic and zero-point Energies -2309.927128 Eh
Sum of electronic and thermal Energies -2309.896753 Eh
Sum of electronic and thermal Enthalpies -2309.895808 Eh
Sum of electronic and thermal Free Energies -2309.993816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1051 -4.1095 2.7521 5.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1922 -221.0790 -185.6867 1.6733 -1.6015 -8.3700

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