GENERAL INFO

Title: 000059147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 2 N 3 O 3 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: -2479.69548970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1802 -1.0447 -0.6970 9.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7008 -183.5393 -193.3063 -10.8441 -12.0896 -19.1538

JOB |

Energies

Energy Value Units
SCF Done: -2479.69548403 Eh
Zero-point correction 0.353337 Eh
Thermal correction to Energy 0.381526 Eh
Thermal correction to Enthalpy 0.382470 Eh
Thermal correction to Gibbs Free Energy 0.289230 Eh
Sum of electronic and zero-point Energies -2479.342147 Eh
Sum of electronic and thermal Energies -2479.313958 Eh
Sum of electronic and thermal Enthalpies -2479.313014 Eh
Sum of electronic and thermal Free Energies -2479.406254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1684 1.0406 -0.8433 9.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9966 -182.8467 -194.3950 -11.0609 12.9341 19.1047

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