GENERAL INFO

Title: 000203123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 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: -1702.88739805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0735 1.2819 -1.6203 3.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6337 -135.1095 -147.4839 1.0133 1.9957 0.7876

JOB |

Energies

Energy Value Units
SCF Done: -1702.88730928 Eh
Zero-point correction 0.355962 Eh
Thermal correction to Energy 0.376498 Eh
Thermal correction to Enthalpy 0.377442 Eh
Thermal correction to Gibbs Free Energy 0.305882 Eh
Sum of electronic and zero-point Energies -1702.531347 Eh
Sum of electronic and thermal Energies -1702.510811 Eh
Sum of electronic and thermal Enthalpies -1702.509867 Eh
Sum of electronic and thermal Free Energies -1702.581427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5872 -0.3274 0.8571 3.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2388 -135.6268 -149.1937 2.8962 -5.3175 -1.4298

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