GENERAL INFO

Title: 000018381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 2 N 3 O 5 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: -2590.90360669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4764 -2.9873 -3.1285 6.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3975 -186.4430 -201.8364 20.4097 10.4151 -4.0594

JOB |

Energies

Energy Value Units
SCF Done: -2590.90363641 Eh
Zero-point correction 0.332896 Eh
Thermal correction to Energy 0.361627 Eh
Thermal correction to Enthalpy 0.362572 Eh
Thermal correction to Gibbs Free Energy 0.269156 Eh
Sum of electronic and zero-point Energies -2590.570740 Eh
Sum of electronic and thermal Energies -2590.542009 Eh
Sum of electronic and thermal Enthalpies -2590.541065 Eh
Sum of electronic and thermal Free Energies -2590.634481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5412 3.7209 -2.0404 6.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0637 -186.5942 -201.6450 21.2041 -5.7013 8.6075

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