GENERAL INFO

Title: 000075981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1739.97927256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7211 -1.4477 -0.1066 3.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2249 -142.6358 -154.3999 -5.7286 3.7379 -5.0551

JOB |

Energies

Energy Value Units
SCF Done: -1739.97930801 Eh
Zero-point correction 0.351589 Eh
Thermal correction to Energy 0.374493 Eh
Thermal correction to Enthalpy 0.375438 Eh
Thermal correction to Gibbs Free Energy 0.296832 Eh
Sum of electronic and zero-point Energies -1739.627719 Eh
Sum of electronic and thermal Energies -1739.604815 Eh
Sum of electronic and thermal Enthalpies -1739.603870 Eh
Sum of electronic and thermal Free Energies -1739.682476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4042 1.9302 0.0368 3.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3043 -144.5657 -154.1439 3.6515 -4.7717 -4.5050

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