GENERAL INFO

Title: 000003041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2288
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: -2590.90350324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7021 -2.1501 -2.3779 6.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8688 -182.0982 -203.2856 9.5446 9.3497 -0.9837

JOB |

Energies

Energy Value Units
SCF Done: -2590.90346071 Eh
Zero-point correction 0.332525 Eh
Thermal correction to Energy 0.361399 Eh
Thermal correction to Enthalpy 0.362343 Eh
Thermal correction to Gibbs Free Energy 0.267747 Eh
Sum of electronic and zero-point Energies -2590.570936 Eh
Sum of electronic and thermal Energies -2590.542062 Eh
Sum of electronic and thermal Enthalpies -2590.541118 Eh
Sum of electronic and thermal Free Energies -2590.635713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6670 2.4794 2.1283 6.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2274 -180.5535 -204.3763 -9.4271 -8.3842 -0.2486

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