GENERAL INFO

Title: 000207552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 N 2 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: -1816.08455467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5104 0.2555 1.2164 2.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5793 -147.8970 -166.0804 21.4151 -10.1673 0.5302

JOB |

Energies

Energy Value Units
SCF Done: -1816.08448377 Eh
Zero-point correction 0.365399 Eh
Thermal correction to Energy 0.388259 Eh
Thermal correction to Enthalpy 0.389203 Eh
Thermal correction to Gibbs Free Energy 0.311619 Eh
Sum of electronic and zero-point Energies -1815.719085 Eh
Sum of electronic and thermal Energies -1815.696225 Eh
Sum of electronic and thermal Enthalpies -1815.695281 Eh
Sum of electronic and thermal Free Energies -1815.772865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4849 0.0127 1.2930 2.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4488 -147.1132 -165.1657 21.4738 -7.1849 2.4746

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