GENERAL INFO

Title: 000246561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2O6S3
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: -3025.73857568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 -7.8037 6.6926 10.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8297 -193.1945 -178.4512 -0.0526 -0.0550 -16.1684

JOB |

Energies

Energy Value Units
SCF Done: -3025.73861485 Eh
Zero-point correction 0.179843 Eh
Thermal correction to Energy 0.204252 Eh
Thermal correction to Enthalpy 0.205196 Eh
Thermal correction to Gibbs Free Energy 0.120948 Eh
Sum of electronic and zero-point Energies -3025.558772 Eh
Sum of electronic and thermal Energies -3025.534363 Eh
Sum of electronic and thermal Enthalpies -3025.533419 Eh
Sum of electronic and thermal Free Energies -3025.617667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0091 6.8152 -7.6967 10.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8290 -191.6450 -174.0962 0.0249 0.0102 -16.8670

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