GENERAL INFO

Title: 000256309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8I2O3S
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: -955.323221489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1617 2.0570 4.4761 5.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7753 -120.4682 -121.9165 -3.8327 2.6028 -1.2407

JOB |

Energies

Energy Value Units
SCF Done: -955.323345507 Eh
Zero-point correction 0.144012 Eh
Thermal correction to Energy 0.159780 Eh
Thermal correction to Enthalpy 0.160724 Eh
Thermal correction to Gibbs Free Energy 0.095607 Eh
Sum of electronic and zero-point Energies -955.179334 Eh
Sum of electronic and thermal Energies -955.163566 Eh
Sum of electronic and thermal Enthalpies -955.162622 Eh
Sum of electronic and thermal Free Energies -955.227739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0306 -0.7031 5.2333 5.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4254 -118.4626 -118.8392 -2.9752 -1.6352 3.3508

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