GENERAL INFO

Title: 000055500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 O 1 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: -1778.03124745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1026 1.2893 1.0705 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8190 -153.4464 -164.0357 -4.6763 2.3921 -7.4604

JOB |

Energies

Energy Value Units
SCF Done: -1778.03140676 Eh
Zero-point correction 0.360475 Eh
Thermal correction to Energy 0.381826 Eh
Thermal correction to Enthalpy 0.382770 Eh
Thermal correction to Gibbs Free Energy 0.310505 Eh
Sum of electronic and zero-point Energies -1777.670932 Eh
Sum of electronic and thermal Energies -1777.649581 Eh
Sum of electronic and thermal Enthalpies -1777.648637 Eh
Sum of electronic and thermal Free Energies -1777.720902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1275 -1.3457 0.9703 2.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3984 -155.2680 -162.4851 -3.8501 -2.2366 8.0092

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