GENERAL INFO

Title: 000031679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 F 3 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: -2302.02585044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1675 -3.3875 6.5289 7.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.6943 -187.0843 -197.5967 4.3122 -19.5822 0.8371

JOB |

Energies

Energy Value Units
SCF Done: -2302.02583423 Eh
Zero-point correction 0.363045 Eh
Thermal correction to Energy 0.393556 Eh
Thermal correction to Enthalpy 0.394500 Eh
Thermal correction to Gibbs Free Energy 0.295920 Eh
Sum of electronic and zero-point Energies -2301.662789 Eh
Sum of electronic and thermal Energies -2301.632278 Eh
Sum of electronic and thermal Enthalpies -2301.631334 Eh
Sum of electronic and thermal Free Energies -2301.729914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2978 3.8221 -6.2793 7.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.3661 -187.5192 -197.2849 -4.5969 16.5821 1.8018

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