GENERAL INFO

Title: 000215024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20ClNO2S
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: -1759.83295856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2831 1.9184 -1.5869 4.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2086 -144.8818 -140.4506 5.1750 3.0825 -17.9541

JOB |

Energies

Energy Value Units
SCF Done: -1759.83300011 Eh
Zero-point correction 0.340475 Eh
Thermal correction to Energy 0.362852 Eh
Thermal correction to Enthalpy 0.363796 Eh
Thermal correction to Gibbs Free Energy 0.287501 Eh
Sum of electronic and zero-point Energies -1759.492525 Eh
Sum of electronic and thermal Energies -1759.470148 Eh
Sum of electronic and thermal Enthalpies -1759.469204 Eh
Sum of electronic and thermal Free Energies -1759.545499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6997 1.6334 -2.6486 4.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0914 -140.7003 -150.4979 0.5648 6.4448 -20.0643

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