GENERAL INFO

Title: 000031145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 2 N 1 O 3 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: -2372.77809365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2890 -3.1082 2.1060 3.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7657 -159.3870 -187.1602 -12.4450 -2.0251 -3.2399

JOB |

Energies

Energy Value Units
SCF Done: -2372.77811702 Eh
Zero-point correction 0.387785 Eh
Thermal correction to Energy 0.415821 Eh
Thermal correction to Enthalpy 0.416765 Eh
Thermal correction to Gibbs Free Energy 0.325322 Eh
Sum of electronic and zero-point Energies -2372.390332 Eh
Sum of electronic and thermal Energies -2372.362296 Eh
Sum of electronic and thermal Enthalpies -2372.361352 Eh
Sum of electronic and thermal Free Energies -2372.452795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4093 3.1505 -1.9603 3.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9783 -160.3627 -187.6285 17.1473 2.2199 -2.4749

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