GENERAL INFO

Title: 000236754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Cl6N2S2
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: -3898.20994915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.7447 -0.0034 0.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6651 -146.5569 -152.3208 -0.0014 -3.4896 0.0184

JOB |

Energies

Energy Value Units
SCF Done: -3898.20991611 Eh
Zero-point correction 0.141300 Eh
Thermal correction to Energy 0.161361 Eh
Thermal correction to Enthalpy 0.162305 Eh
Thermal correction to Gibbs Free Energy 0.086701 Eh
Sum of electronic and zero-point Energies -3898.068616 Eh
Sum of electronic and thermal Energies -3898.048555 Eh
Sum of electronic and thermal Enthalpies -3898.047611 Eh
Sum of electronic and thermal Free Energies -3898.123215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.7450 0.0000 0.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9403 -145.9995 -152.0449 -0.0081 -2.4380 -0.0076

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