GENERAL INFO

Title: 000257649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Cl2O6S2
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: -2858.61676504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6504 1.1534 -4.0470 4.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1807 -176.6784 -198.1277 7.1510 3.0309 -17.0058

JOB |

Energies

Energy Value Units
SCF Done: -2858.61671896 Eh
Zero-point correction 0.256380 Eh
Thermal correction to Energy 0.284320 Eh
Thermal correction to Enthalpy 0.285264 Eh
Thermal correction to Gibbs Free Energy 0.191809 Eh
Sum of electronic and zero-point Energies -2858.360339 Eh
Sum of electronic and thermal Energies -2858.332399 Eh
Sum of electronic and thermal Enthalpies -2858.331455 Eh
Sum of electronic and thermal Free Energies -2858.424910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3431 -1.2890 -4.1196 4.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8787 -181.4692 -196.2728 13.4766 1.5718 18.2825

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