GENERAL INFO

Title: 000069432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 2 N 1 O 2 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: -2024.02430759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9638 2.8589 3.4100 4.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3589 -150.7888 -125.9646 -3.4913 -4.0047 -7.9502

JOB |

Energies

Energy Value Units
SCF Done: -2024.02433602 Eh
Zero-point correction 0.208116 Eh
Thermal correction to Energy 0.226934 Eh
Thermal correction to Enthalpy 0.227879 Eh
Thermal correction to Gibbs Free Energy 0.158318 Eh
Sum of electronic and zero-point Energies -2023.816221 Eh
Sum of electronic and thermal Energies -2023.797402 Eh
Sum of electronic and thermal Enthalpies -2023.796457 Eh
Sum of electronic and thermal Free Energies -2023.866018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8449 2.7065 3.5625 4.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6706 -150.4644 -126.5372 -3.7103 -4.4845 -9.4898

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