GENERAL INFO

Title: 000042483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 2 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: -1781.38438821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0746 2.0891 0.0734 2.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1997 -164.3720 -155.9608 -1.5193 -3.1617 6.3433

JOB |

Energies

Energy Value Units
SCF Done: -1781.38439625 Eh
Zero-point correction 0.410668 Eh
Thermal correction to Energy 0.434601 Eh
Thermal correction to Enthalpy 0.435545 Eh
Thermal correction to Gibbs Free Energy 0.354827 Eh
Sum of electronic and zero-point Energies -1780.973728 Eh
Sum of electronic and thermal Energies -1780.949796 Eh
Sum of electronic and thermal Enthalpies -1780.948851 Eh
Sum of electronic and thermal Free Energies -1781.029569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5926 -1.9870 -0.2763 2.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3894 -165.1377 -154.8742 1.1130 4.6889 4.4529

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