GENERAL INFO

Title: 000190687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 3 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: -2428.12888850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3273 -1.1585 2.2164 5.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2711 -140.2184 -139.7156 -0.8273 18.1695 -7.4601

JOB |

Energies

Energy Value Units
SCF Done: -2428.12894499 Eh
Zero-point correction 0.182865 Eh
Thermal correction to Energy 0.201843 Eh
Thermal correction to Enthalpy 0.202787 Eh
Thermal correction to Gibbs Free Energy 0.133775 Eh
Sum of electronic and zero-point Energies -2427.946080 Eh
Sum of electronic and thermal Energies -2427.927102 Eh
Sum of electronic and thermal Enthalpies -2427.926158 Eh
Sum of electronic and thermal Free Energies -2427.995170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3776 -1.1158 2.1144 5.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9895 -142.4526 -134.9472 4.9418 18.3858 -4.9224

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