GENERAL INFO

Title: 000166067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 2 N 4 O 5 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: -3047.39451902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4162 -0.4535 3.4853 16.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3829 -238.0959 -218.7374 16.8735 -15.3175 -5.0206

JOB |

Energies

Energy Value Units
SCF Done: -3047.39448056 Eh
Zero-point correction 0.410169 Eh
Thermal correction to Energy 0.446702 Eh
Thermal correction to Enthalpy 0.447646 Eh
Thermal correction to Gibbs Free Energy 0.333709 Eh
Sum of electronic and zero-point Energies -3046.984311 Eh
Sum of electronic and thermal Energies -3046.947779 Eh
Sum of electronic and thermal Enthalpies -3046.946834 Eh
Sum of electronic and thermal Free Energies -3047.060771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3409 -3.3086 1.9733 16.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1095 -218.2754 -237.8206 17.9612 10.2833 -3.5992

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