GENERAL INFO

Title: 000142998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 I 1 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: -1037.47400915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4262 -0.4367 0.0001 0.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2624 -74.1692 -85.9848 -4.2068 0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1037.47392138 Eh
Zero-point correction 0.068766 Eh
Thermal correction to Energy 0.076880 Eh
Thermal correction to Enthalpy 0.077824 Eh
Thermal correction to Gibbs Free Energy 0.033444 Eh
Sum of electronic and zero-point Energies -1037.405156 Eh
Sum of electronic and thermal Energies -1037.397041 Eh
Sum of electronic and thermal Enthalpies -1037.396097 Eh
Sum of electronic and thermal Free Energies -1037.440477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2190 -0.5698 -0.0001 0.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7108 -71.2454 -85.9851 3.0721 0.0007 -0.0003

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