GENERAL INFO

Title: 000246184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20Cl2O4S2
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: -2485.14262345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1181 -2.6490 2.7246 4.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2952 -143.3476 -156.9719 -0.1431 -7.1553 6.6877

JOB |

Energies

Energy Value Units
SCF Done: -2485.14263823 Eh
Zero-point correction 0.308347 Eh
Thermal correction to Energy 0.333861 Eh
Thermal correction to Enthalpy 0.334805 Eh
Thermal correction to Gibbs Free Energy 0.247185 Eh
Sum of electronic and zero-point Energies -2484.834291 Eh
Sum of electronic and thermal Energies -2484.808778 Eh
Sum of electronic and thermal Enthalpies -2484.807833 Eh
Sum of electronic and thermal Free Energies -2484.895454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6761 1.6267 2.8292 4.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0328 -142.2325 -159.4807 2.7710 6.4455 -6.8032

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