GENERAL INFO

Title: 000044121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28951
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: -1779.26957329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5174 -1.0670 0.2187 1.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6932 -152.6378 -141.0357 -10.2575 5.3212 -0.0563

JOB |

Energies

Energy Value Units
SCF Done: -1779.26947678 Eh
Zero-point correction 0.378510 Eh
Thermal correction to Energy 0.402641 Eh
Thermal correction to Enthalpy 0.403585 Eh
Thermal correction to Gibbs Free Energy 0.321708 Eh
Sum of electronic and zero-point Energies -1778.890967 Eh
Sum of electronic and thermal Energies -1778.866836 Eh
Sum of electronic and thermal Enthalpies -1778.865892 Eh
Sum of electronic and thermal Free Energies -1778.947769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2213 -1.8539 -0.0147 1.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7083 -159.4470 -143.8533 -13.8869 6.9766 8.4717

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