GENERAL INFO

Title: 000118691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 F 13 N 2 O 4 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: -2686.75341933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8193 -6.2724 -4.5703 14.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3988 -242.3253 -215.5045 -21.0817 -21.1903 -2.0478

JOB |

Energies

Energy Value Units
SCF Done: -2686.75341094 Eh
Zero-point correction 0.355630 Eh
Thermal correction to Energy 0.393608 Eh
Thermal correction to Enthalpy 0.394552 Eh
Thermal correction to Gibbs Free Energy 0.282937 Eh
Sum of electronic and zero-point Energies -2686.397781 Eh
Sum of electronic and thermal Energies -2686.359803 Eh
Sum of electronic and thermal Enthalpies -2686.358859 Eh
Sum of electronic and thermal Free Energies -2686.470474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7894 12.5728 2.4069 14.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7971 -199.9952 -216.3221 49.4711 8.6916 12.2096

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