GENERAL INFO

Title: 000228002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21ClN2O2S
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: -1891.27871541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9801 -1.9630 -0.6601 2.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9838 -159.2953 -164.9939 -0.7598 4.2413 8.1062

JOB |

Energies

Energy Value Units
SCF Done: -1891.27875498 Eh
Zero-point correction 0.370127 Eh
Thermal correction to Energy 0.393775 Eh
Thermal correction to Enthalpy 0.394719 Eh
Thermal correction to Gibbs Free Energy 0.314657 Eh
Sum of electronic and zero-point Energies -1890.908628 Eh
Sum of electronic and thermal Energies -1890.884980 Eh
Sum of electronic and thermal Enthalpies -1890.884036 Eh
Sum of electronic and thermal Free Energies -1890.964098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0875 2.0126 -0.1382 2.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3700 -154.2440 -169.8458 1.6775 -3.9101 4.0817

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