GENERAL INFO

Title: 000208697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1853.04805826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4291 1.3944 -5.5433 6.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8659 -162.3513 -175.0024 13.5445 5.5111 -13.4510

JOB |

Energies

Energy Value Units
SCF Done: -1853.04806879 Eh
Zero-point correction 0.363144 Eh
Thermal correction to Energy 0.385624 Eh
Thermal correction to Enthalpy 0.386569 Eh
Thermal correction to Gibbs Free Energy 0.311888 Eh
Sum of electronic and zero-point Energies -1852.684924 Eh
Sum of electronic and thermal Energies -1852.662444 Eh
Sum of electronic and thermal Enthalpies -1852.661500 Eh
Sum of electronic and thermal Free Energies -1852.736181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6689 -0.3181 -5.5994 6.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2971 -167.3070 -169.8535 13.4147 -2.0818 16.2755

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