GENERAL INFO

Title: 000058629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1779.24341282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7575 4.1495 -1.4621 6.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1090 -158.5661 -155.4993 -3.1676 10.2516 -2.6730

JOB |

Energies

Energy Value Units
SCF Done: -1779.24339534 Eh
Zero-point correction 0.376909 Eh
Thermal correction to Energy 0.402245 Eh
Thermal correction to Enthalpy 0.403189 Eh
Thermal correction to Gibbs Free Energy 0.316786 Eh
Sum of electronic and zero-point Energies -1778.866486 Eh
Sum of electronic and thermal Energies -1778.841151 Eh
Sum of electronic and thermal Enthalpies -1778.840206 Eh
Sum of electronic and thermal Free Energies -1778.926610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9423 -3.7793 -1.8126 6.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9999 -158.3760 -155.3886 -3.1953 -10.8954 2.0097

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