GENERAL INFO

Title: 000267944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl4NO2S
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: -2751.30070697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5417 1.5195 2.6682 3.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0773 -125.1100 -133.1910 -12.7674 -3.0415 -0.3114

JOB |

Energies

Energy Value Units
SCF Done: -2751.30071999 Eh
Zero-point correction 0.139108 Eh
Thermal correction to Energy 0.156710 Eh
Thermal correction to Enthalpy 0.157654 Eh
Thermal correction to Gibbs Free Energy 0.090049 Eh
Sum of electronic and zero-point Energies -2751.161612 Eh
Sum of electronic and thermal Energies -2751.144010 Eh
Sum of electronic and thermal Enthalpies -2751.143066 Eh
Sum of electronic and thermal Free Energies -2751.210671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0033 -0.1534 -3.2820 3.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3471 -125.3609 -134.9971 10.0650 8.5900 2.0489

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