GENERAL INFO

Title: 000114094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 2 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: -2163.48411309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2654 0.1134 -0.7118 4.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4907 -173.6047 -161.6532 1.3841 7.2934 -11.9693

JOB |

Energies

Energy Value Units
SCF Done: -2163.48402510 Eh
Zero-point correction 0.366792 Eh
Thermal correction to Energy 0.390228 Eh
Thermal correction to Enthalpy 0.391173 Eh
Thermal correction to Gibbs Free Energy 0.307961 Eh
Sum of electronic and zero-point Energies -2163.117233 Eh
Sum of electronic and thermal Energies -2163.093797 Eh
Sum of electronic and thermal Enthalpies -2163.092853 Eh
Sum of electronic and thermal Free Energies -2163.176064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0944 -1.2850 -0.5553 4.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7570 -173.6164 -159.3919 2.9643 -9.0536 8.7179

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