GENERAL INFO

Title: 000062738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 I 2 O 2 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: -880.167566944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3563 2.3911 3.3869 6.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4148 -115.7070 -116.5076 2.1408 6.1964 -5.1201

JOB |

Energies

Energy Value Units
SCF Done: -880.167453520 Eh
Zero-point correction 0.138942 Eh
Thermal correction to Energy 0.153220 Eh
Thermal correction to Enthalpy 0.154164 Eh
Thermal correction to Gibbs Free Energy 0.092037 Eh
Sum of electronic and zero-point Energies -880.028511 Eh
Sum of electronic and thermal Energies -880.014234 Eh
Sum of electronic and thermal Enthalpies -880.013290 Eh
Sum of electronic and thermal Free Energies -880.075416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8448 3.3633 -3.3311 6.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6393 -121.8293 -115.8849 1.1212 -1.3710 7.4067

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