GENERAL INFO

Title: 000145310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 I 1 N 1 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: -732.860216421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9060 1.0009 -0.1195 4.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7326 -73.1072 -82.7481 -2.2822 0.1224 0.8922

JOB |

Energies

Energy Value Units
SCF Done: -732.860207393 Eh
Zero-point correction 0.089055 Eh
Thermal correction to Energy 0.098343 Eh
Thermal correction to Enthalpy 0.099287 Eh
Thermal correction to Gibbs Free Energy 0.050848 Eh
Sum of electronic and zero-point Energies -732.771153 Eh
Sum of electronic and thermal Energies -732.761864 Eh
Sum of electronic and thermal Enthalpies -732.760920 Eh
Sum of electronic and thermal Free Energies -732.809359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6526 1.7116 0.0005 4.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0249 -68.7554 -82.8643 5.1292 0.0096 -0.0025

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