GENERAL INFO

Title: 000198945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1857.72511168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6172 -3.0688 -0.4956 3.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1698 -166.6418 -169.5653 9.6155 -0.8882 4.8788

JOB |

Energies

Energy Value Units
SCF Done: -1857.72496488 Eh
Zero-point correction 0.438088 Eh
Thermal correction to Energy 0.462842 Eh
Thermal correction to Enthalpy 0.463786 Eh
Thermal correction to Gibbs Free Energy 0.378166 Eh
Sum of electronic and zero-point Energies -1857.286877 Eh
Sum of electronic and thermal Energies -1857.262123 Eh
Sum of electronic and thermal Enthalpies -1857.261178 Eh
Sum of electronic and thermal Free Energies -1857.346799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6354 -2.9910 0.8113 3.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0465 -168.0994 -168.5608 -10.6400 0.2398 -5.0678

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