GENERAL INFO

Title: 000041463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1854.37428061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1824 2.7092 2.6816 6.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8877 -160.2362 -165.7990 -11.9205 -6.4819 -2.7761

JOB |

Energies

Energy Value Units
SCF Done: -1854.37435400 Eh
Zero-point correction 0.379848 Eh
Thermal correction to Energy 0.406344 Eh
Thermal correction to Enthalpy 0.407288 Eh
Thermal correction to Gibbs Free Energy 0.317181 Eh
Sum of electronic and zero-point Energies -1853.994506 Eh
Sum of electronic and thermal Energies -1853.968010 Eh
Sum of electronic and thermal Enthalpies -1853.967066 Eh
Sum of electronic and thermal Free Energies -1854.057173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2700 -2.9412 2.2250 6.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9155 -161.6698 -164.5327 -12.9844 4.1750 3.0828

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