GENERAL INFO

Title: 000031346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 I 1 O 3 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: -674.504882619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9234 -2.8330 -0.1447 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1907 -60.1467 -63.4477 1.6372 2.4059 0.8100

JOB |

Energies

Energy Value Units
SCF Done: -674.504885819 Eh
Zero-point correction 0.046285 Eh
Thermal correction to Energy 0.054540 Eh
Thermal correction to Enthalpy 0.055485 Eh
Thermal correction to Gibbs Free Energy 0.010859 Eh
Sum of electronic and zero-point Energies -674.458601 Eh
Sum of electronic and thermal Energies -674.450345 Eh
Sum of electronic and thermal Enthalpies -674.449401 Eh
Sum of electronic and thermal Free Energies -674.494027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 2.8708 -0.0166 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7381 -60.4921 -63.8713 -4.9035 0.1129 -0.0084

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