GENERAL INFO

Title: 000029288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1666.05960540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2412 2.0249 -0.4764 2.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0736 -143.2856 -150.3003 -1.9515 -0.7808 2.9583

JOB |

Energies

Energy Value Units
SCF Done: -1666.05959971 Eh
Zero-point correction 0.370642 Eh
Thermal correction to Energy 0.392664 Eh
Thermal correction to Enthalpy 0.393608 Eh
Thermal correction to Gibbs Free Energy 0.317256 Eh
Sum of electronic and zero-point Energies -1665.688957 Eh
Sum of electronic and thermal Energies -1665.666936 Eh
Sum of electronic and thermal Enthalpies -1665.665992 Eh
Sum of electronic and thermal Free Energies -1665.742343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3656 -1.9677 0.6159 2.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6109 -144.1142 -150.6110 -0.6449 1.3096 2.1934

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