GENERAL INFO

Title: 000184443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 I 1 O 2 S 2
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: -1381.64408324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0245 -1.7745 -0.0063 1.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3421 -121.0748 -126.1736 -11.2351 -0.3965 -0.1276

JOB |

Energies

Energy Value Units
SCF Done: -1381.64414863 Eh
Zero-point correction 0.170225 Eh
Thermal correction to Energy 0.186786 Eh
Thermal correction to Enthalpy 0.187730 Eh
Thermal correction to Gibbs Free Energy 0.121744 Eh
Sum of electronic and zero-point Energies -1381.473924 Eh
Sum of electronic and thermal Energies -1381.457363 Eh
Sum of electronic and thermal Enthalpies -1381.456419 Eh
Sum of electronic and thermal Free Energies -1381.522404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1131 -1.7708 -0.0347 1.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6260 -119.5556 -126.1807 -16.0429 -0.0603 -0.0870

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