GENERAL INFO

Title: 000265647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl6O2S
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: -3614.72792479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5862 -1.2337 -2.6180 3.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1509 -147.1870 -141.1910 -2.5639 -5.3457 0.3887

JOB |

Energies

Energy Value Units
SCF Done: -3614.72791528 Eh
Zero-point correction 0.103899 Eh
Thermal correction to Energy 0.121577 Eh
Thermal correction to Enthalpy 0.122521 Eh
Thermal correction to Gibbs Free Energy 0.057705 Eh
Sum of electronic and zero-point Energies -3614.624016 Eh
Sum of electronic and thermal Energies -3614.606338 Eh
Sum of electronic and thermal Enthalpies -3614.605394 Eh
Sum of electronic and thermal Free Energies -3614.670210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9864 1.5003 -1.9740 3.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9342 -144.3433 -142.8051 4.1827 0.4319 -3.7854

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