GENERAL INFO

Title: 000233160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4I2O3S
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: -876.800940265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6297 0.0277 1.4329 2.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6752 -103.8955 -110.2872 -0.3796 -8.9028 0.2006

JOB |

Energies

Energy Value Units
SCF Done: -876.800939304 Eh
Zero-point correction 0.087179 Eh
Thermal correction to Energy 0.100540 Eh
Thermal correction to Enthalpy 0.101485 Eh
Thermal correction to Gibbs Free Energy 0.042925 Eh
Sum of electronic and zero-point Energies -876.713761 Eh
Sum of electronic and thermal Energies -876.700399 Eh
Sum of electronic and thermal Enthalpies -876.699455 Eh
Sum of electronic and thermal Free Energies -876.758014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0272 -2.5954 1.4942 2.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9169 -108.4478 -110.7686 0.2587 0.1836 10.5824

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