GENERAL INFO

Title: 000114324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 2 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: -1892.44134353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0274 1.9065 -0.1799 3.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5609 -159.4918 -168.7558 4.4218 8.0843 -2.6875

JOB |

Energies

Energy Value Units
SCF Done: -1892.44145766 Eh
Zero-point correction 0.387658 Eh
Thermal correction to Energy 0.412595 Eh
Thermal correction to Enthalpy 0.413539 Eh
Thermal correction to Gibbs Free Energy 0.331597 Eh
Sum of electronic and zero-point Energies -1892.053800 Eh
Sum of electronic and thermal Energies -1892.028863 Eh
Sum of electronic and thermal Enthalpies -1892.027919 Eh
Sum of electronic and thermal Free Energies -1892.109861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9380 1.9736 -0.5465 3.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8667 -160.7389 -167.2951 5.2818 7.6929 -3.7929

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