GENERAL INFO

Title: 000264689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8I2O2S
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: -1032.39082511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 4.7070 -0.0053 4.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6363 -155.1886 -125.1458 0.1159 -0.0016 0.0365

JOB |

Energies

Energy Value Units
SCF Done: -1032.39082472 Eh
Zero-point correction 0.164042 Eh
Thermal correction to Energy 0.180609 Eh
Thermal correction to Enthalpy 0.181553 Eh
Thermal correction to Gibbs Free Energy 0.114259 Eh
Sum of electronic and zero-point Energies -1032.226782 Eh
Sum of electronic and thermal Energies -1032.210216 Eh
Sum of electronic and thermal Enthalpies -1032.209272 Eh
Sum of electronic and thermal Free Energies -1032.276566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.7070 -0.0004 4.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6358 -163.3579 -125.1458 -0.0008 0.0058 -0.0058

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