GENERAL INFO

Title: 000184313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 I 2 S 3
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: -1676.99337115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2136 -0.0002 1.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3177 -137.0009 -157.5844 0.0004 -0.7721 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1676.99334477 Eh
Zero-point correction 0.137139 Eh
Thermal correction to Energy 0.154004 Eh
Thermal correction to Enthalpy 0.154949 Eh
Thermal correction to Gibbs Free Energy 0.085901 Eh
Sum of electronic and zero-point Energies -1676.856206 Eh
Sum of electronic and thermal Energies -1676.839340 Eh
Sum of electronic and thermal Enthalpies -1676.838396 Eh
Sum of electronic and thermal Free Energies -1676.907444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2138 0.0000 1.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2925 -136.3915 -157.6128 0.0000 0.2926 -0.0001

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