GENERAL INFO

Title: 000065714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 N 3 O 1 S 2
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: -2346.71318190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5277 -0.5779 1.8301 2.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6382 -189.5957 -189.8633 -4.6804 19.3346 5.4326

JOB |

Energies

Energy Value Units
SCF Done: -2346.71293216 Eh
Zero-point correction 0.418484 Eh
Thermal correction to Energy 0.444120 Eh
Thermal correction to Enthalpy 0.445064 Eh
Thermal correction to Gibbs Free Energy 0.360250 Eh
Sum of electronic and zero-point Energies -2346.294448 Eh
Sum of electronic and thermal Energies -2346.268812 Eh
Sum of electronic and thermal Enthalpies -2346.267868 Eh
Sum of electronic and thermal Free Energies -2346.352682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4945 0.5176 -1.8739 2.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9773 -189.2146 -190.7161 6.1549 -19.2118 6.5634

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