GENERAL INFO

Title: 000031715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20098
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: -2590.90572743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1466 3.3854 -1.3419 6.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9298 -179.0881 -200.6508 6.3324 -2.9261 -10.0144

JOB |

Energies

Energy Value Units
SCF Done: -2590.90562489 Eh
Zero-point correction 0.332601 Eh
Thermal correction to Energy 0.361360 Eh
Thermal correction to Enthalpy 0.362304 Eh
Thermal correction to Gibbs Free Energy 0.269954 Eh
Sum of electronic and zero-point Energies -2590.573024 Eh
Sum of electronic and thermal Energies -2590.544265 Eh
Sum of electronic and thermal Enthalpies -2590.543321 Eh
Sum of electronic and thermal Free Energies -2590.635671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4178 -3.2095 -0.3175 6.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1767 -176.3913 -204.4682 7.6121 1.5568 0.4036

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