GENERAL INFO

Title: 000028896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 2 N 3 O 4 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: -2913.75917914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4076 4.7995 -0.7694 5.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6529 -184.6548 -207.8274 -20.7107 -1.6321 -4.8139

JOB |

Energies

Energy Value Units
SCF Done: -2913.75908808 Eh
Zero-point correction 0.330097 Eh
Thermal correction to Energy 0.360252 Eh
Thermal correction to Enthalpy 0.361197 Eh
Thermal correction to Gibbs Free Energy 0.264314 Eh
Sum of electronic and zero-point Energies -2913.428991 Eh
Sum of electronic and thermal Energies -2913.398836 Eh
Sum of electronic and thermal Enthalpies -2913.397891 Eh
Sum of electronic and thermal Free Energies -2913.494774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2424 4.5361 0.0145 5.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5798 -191.5755 -209.2881 24.9249 -5.0651 2.5506

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