GENERAL INFO

Title: 000245327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12Cl2O6S2
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: -2401.95203863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.3592 0.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4117 -144.2804 -139.6670 -3.5474 -0.0163 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -2401.95205391 Eh
Zero-point correction 0.189055 Eh
Thermal correction to Energy 0.210141 Eh
Thermal correction to Enthalpy 0.211085 Eh
Thermal correction to Gibbs Free Energy 0.133431 Eh
Sum of electronic and zero-point Energies -2401.762999 Eh
Sum of electronic and thermal Energies -2401.741913 Eh
Sum of electronic and thermal Enthalpies -2401.740968 Eh
Sum of electronic and thermal Free Energies -2401.818622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 -0.3592 0.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6201 -144.0713 -139.6336 5.2073 0.0020 -0.0004

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