GENERAL INFO

Title: 000068193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 I 2 O 4 S 1
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: -951.947314366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1555 1.5765 1.3679 3.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9396 -106.5959 -115.8303 6.7196 -9.3459 -0.1001

JOB |

Energies

Energy Value Units
SCF Done: -951.947324566 Eh
Zero-point correction 0.090922 Eh
Thermal correction to Energy 0.105359 Eh
Thermal correction to Enthalpy 0.106303 Eh
Thermal correction to Gibbs Free Energy 0.045701 Eh
Sum of electronic and zero-point Energies -951.856403 Eh
Sum of electronic and thermal Energies -951.841966 Eh
Sum of electronic and thermal Enthalpies -951.841022 Eh
Sum of electronic and thermal Free Energies -951.901623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6239 -3.0826 1.4749 3.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4354 -115.1366 -116.2844 -5.0599 -0.0913 10.5794

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