GENERAL INFO

Title: 000009683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1665.22420884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3530 -2.4757 -1.1139 17.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1348 -126.1448 -141.1029 2.0181 -0.7123 -1.3008

JOB |

Energies

Energy Value Units
SCF Done: -1665.22418589 Eh
Zero-point correction 0.363001 Eh
Thermal correction to Energy 0.384342 Eh
Thermal correction to Enthalpy 0.385287 Eh
Thermal correction to Gibbs Free Energy 0.311962 Eh
Sum of electronic and zero-point Energies -1664.861185 Eh
Sum of electronic and thermal Energies -1664.839843 Eh
Sum of electronic and thermal Enthalpies -1664.838899 Eh
Sum of electronic and thermal Free Energies -1664.912224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1875 -9.2423 -0.9836 16.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4113 -111.1775 -141.1258 29.8967 -1.8696 -1.2752

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