GENERAL INFO

Title: 000225341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8Cl6N2O2S2
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: -4086.60830870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8268 -2.4941 1.2890 3.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8769 -180.1179 -155.0790 10.2560 -3.7340 2.9800

JOB |

Energies

Energy Value Units
SCF Done: -4086.60823126 Eh
Zero-point correction 0.156686 Eh
Thermal correction to Energy 0.178702 Eh
Thermal correction to Enthalpy 0.179646 Eh
Thermal correction to Gibbs Free Energy 0.102795 Eh
Sum of electronic and zero-point Energies -4086.451545 Eh
Sum of electronic and thermal Energies -4086.429529 Eh
Sum of electronic and thermal Enthalpies -4086.428585 Eh
Sum of electronic and thermal Free Energies -4086.505436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4796 -2.9999 -0.1689 3.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2469 -179.5482 -158.7819 10.7512 1.0011 -9.3755

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