GENERAL INFO

Title: 000173213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 F 13 N 2 O 6 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: -3196.75270203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9106 -2.1084 4.2836 6.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4236 -222.7152 -241.8799 3.6043 -9.2688 8.8812

JOB |

Energies

Energy Value Units
SCF Done: -3196.75272628 Eh
Zero-point correction 0.350766 Eh
Thermal correction to Energy 0.394571 Eh
Thermal correction to Enthalpy 0.395515 Eh
Thermal correction to Gibbs Free Energy 0.266553 Eh
Sum of electronic and zero-point Energies -3196.401961 Eh
Sum of electronic and thermal Energies -3196.358155 Eh
Sum of electronic and thermal Enthalpies -3196.357211 Eh
Sum of electronic and thermal Free Energies -3196.486173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8664 1.9798 -4.3944 6.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0302 -223.0611 -241.1337 -4.7083 9.5197 9.1944

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