GENERAL INFO

Title: 000084363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 1 N 2 O 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: -1775.87731877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4655 1.0861 0.5397 1.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2890 -147.4250 -154.3606 -24.3609 -4.5517 3.0475

JOB |

Energies

Energy Value Units
SCF Done: -1775.87720547 Eh
Zero-point correction 0.326842 Eh
Thermal correction to Energy 0.348775 Eh
Thermal correction to Enthalpy 0.349719 Eh
Thermal correction to Gibbs Free Energy 0.275530 Eh
Sum of electronic and zero-point Energies -1775.550364 Eh
Sum of electronic and thermal Energies -1775.528430 Eh
Sum of electronic and thermal Enthalpies -1775.527486 Eh
Sum of electronic and thermal Free Energies -1775.601676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6083 1.7051 -0.5834 1.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9128 -124.9082 -154.1239 10.1728 -2.1074 -5.7117

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