GENERAL INFO

Title: 000145800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79132
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: -1892.39554585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9784 2.0995 3.0256 4.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8710 -150.0940 -183.9669 -8.7008 9.7958 -8.6035

JOB |

Energies

Energy Value Units
SCF Done: -1892.39550465 Eh
Zero-point correction 0.387641 Eh
Thermal correction to Energy 0.413916 Eh
Thermal correction to Enthalpy 0.414860 Eh
Thermal correction to Gibbs Free Energy 0.326943 Eh
Sum of electronic and zero-point Energies -1892.007864 Eh
Sum of electronic and thermal Energies -1891.981589 Eh
Sum of electronic and thermal Enthalpies -1891.980644 Eh
Sum of electronic and thermal Free Energies -1892.068561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6147 0.0433 3.2617 4.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7175 -151.8826 -179.4828 -14.0271 6.0269 11.4154

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