GENERAL INFO

Title: 000246180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Cl2O3S2
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: -2293.41676446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -3.4353 -0.0048 3.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1640 -146.7563 -119.2903 -0.0172 10.9634 -0.0505

JOB |

Energies

Energy Value Units
SCF Done: -2293.41678514 Eh
Zero-point correction 0.245331 Eh
Thermal correction to Energy 0.265462 Eh
Thermal correction to Enthalpy 0.266406 Eh
Thermal correction to Gibbs Free Energy 0.191231 Eh
Sum of electronic and zero-point Energies -2293.171454 Eh
Sum of electronic and thermal Energies -2293.151324 Eh
Sum of electronic and thermal Enthalpies -2293.150379 Eh
Sum of electronic and thermal Free Energies -2293.225554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -3.4350 0.0023 3.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4370 -144.1902 -119.0163 0.0167 10.9862 0.0080

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