GENERAL INFO

Title: 000224218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22Cl4S2
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: -3257.87218369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 4.2375 -0.1831 4.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8733 -180.8446 -180.9328 0.0173 -0.0189 1.1896

JOB |

Energies

Energy Value Units
SCF Done: -3257.87211480 Eh
Zero-point correction 0.339554 Eh
Thermal correction to Energy 0.366661 Eh
Thermal correction to Enthalpy 0.367605 Eh
Thermal correction to Gibbs Free Energy 0.275280 Eh
Sum of electronic and zero-point Energies -3257.532561 Eh
Sum of electronic and thermal Energies -3257.505454 Eh
Sum of electronic and thermal Enthalpies -3257.504509 Eh
Sum of electronic and thermal Free Energies -3257.596835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 3.8607 -1.7567 4.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8692 -179.9337 -179.7456 -0.0018 -0.0052 -1.3952

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