GENERAL INFO

Title: 000055502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 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: -1746.00783446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6532 1.9077 -1.4382 2.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0517 -155.0052 -158.6676 -2.0102 10.7191 4.6342

JOB |

Energies

Energy Value Units
SCF Done: -1746.00792313 Eh
Zero-point correction 0.383698 Eh
Thermal correction to Energy 0.405847 Eh
Thermal correction to Enthalpy 0.406791 Eh
Thermal correction to Gibbs Free Energy 0.332116 Eh
Sum of electronic and zero-point Energies -1745.624226 Eh
Sum of electronic and thermal Energies -1745.602076 Eh
Sum of electronic and thermal Enthalpies -1745.601132 Eh
Sum of electronic and thermal Free Energies -1745.675807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1244 -0.2174 1.2530 2.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1833 -153.9459 -157.4733 -2.5885 -8.4002 -7.8165

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