GENERAL INFO

Title: 000163444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 3 O 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: -1947.56093398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4293 -2.0984 6.5677 8.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0425 -164.5089 -185.4794 -28.5134 -21.6875 -8.5485

JOB |

Energies

Energy Value Units
SCF Done: -1947.56085482 Eh
Zero-point correction 0.401549 Eh
Thermal correction to Energy 0.428590 Eh
Thermal correction to Enthalpy 0.429534 Eh
Thermal correction to Gibbs Free Energy 0.341734 Eh
Sum of electronic and zero-point Energies -1947.159306 Eh
Sum of electronic and thermal Energies -1947.132265 Eh
Sum of electronic and thermal Enthalpies -1947.131321 Eh
Sum of electronic and thermal Free Energies -1947.219120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3573 -1.4899 6.7783 8.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1067 -164.1418 -183.2285 -29.8289 -18.4229 -10.6072

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