GENERAL INFO

Title: 000044420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1778.03300566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8419 -2.6570 0.8398 3.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2203 -137.7008 -151.1358 0.6923 -0.7405 -3.1501

JOB |

Energies

Energy Value Units
SCF Done: -1778.03282650 Eh
Zero-point correction 0.359425 Eh
Thermal correction to Energy 0.381264 Eh
Thermal correction to Enthalpy 0.382208 Eh
Thermal correction to Gibbs Free Energy 0.307822 Eh
Sum of electronic and zero-point Energies -1777.673402 Eh
Sum of electronic and thermal Energies -1777.651563 Eh
Sum of electronic and thermal Enthalpies -1777.650619 Eh
Sum of electronic and thermal Free Energies -1777.725005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2031 -0.4700 0.8237 3.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4220 -154.0115 -151.1880 15.0187 -3.0356 -1.5463

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