GENERAL INFO

Title: 000209411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 4 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: -1813.45819863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8715 -2.5323 -0.2086 2.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8460 -163.9389 -164.7742 3.5200 -4.2684 8.7032

JOB |

Energies

Energy Value Units
SCF Done: -1813.45822508 Eh
Zero-point correction 0.388415 Eh
Thermal correction to Energy 0.411391 Eh
Thermal correction to Enthalpy 0.412335 Eh
Thermal correction to Gibbs Free Energy 0.333632 Eh
Sum of electronic and zero-point Energies -1813.069810 Eh
Sum of electronic and thermal Energies -1813.046834 Eh
Sum of electronic and thermal Enthalpies -1813.045890 Eh
Sum of electronic and thermal Free Energies -1813.124593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4787 -2.6187 -0.3558 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2612 -161.9554 -163.7491 5.8883 -5.2797 8.2202

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