GENERAL INFO

Title: 000248191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29ClO3S
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: -1937.93917697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6609 -1.2847 5.7296 6.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2580 -174.1011 -185.2576 4.9179 -12.7647 2.5405

JOB |

Energies

Energy Value Units
SCF Done: -1937.93915672 Eh
Zero-point correction 0.460747 Eh
Thermal correction to Energy 0.490032 Eh
Thermal correction to Enthalpy 0.490976 Eh
Thermal correction to Gibbs Free Energy 0.396497 Eh
Sum of electronic and zero-point Energies -1937.478410 Eh
Sum of electronic and thermal Energies -1937.449124 Eh
Sum of electronic and thermal Enthalpies -1937.448180 Eh
Sum of electronic and thermal Free Energies -1937.542660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3088 2.4102 -4.9808 6.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4913 -176.4242 -185.5946 -3.9221 8.0643 5.6982

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