GENERAL INFO

Title: 000270408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8INO2S
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: -885.389272473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1572 -0.1251 -4.7695 9.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4885 -91.3625 -100.5721 -0.1261 -6.9861 -0.2346

JOB |

Energies

Energy Value Units
SCF Done: -885.389281224 Eh
Zero-point correction 0.139307 Eh
Thermal correction to Energy 0.152376 Eh
Thermal correction to Enthalpy 0.153320 Eh
Thermal correction to Gibbs Free Energy 0.096251 Eh
Sum of electronic and zero-point Energies -885.249974 Eh
Sum of electronic and thermal Energies -885.236906 Eh
Sum of electronic and thermal Enthalpies -885.235962 Eh
Sum of electronic and thermal Free Energies -885.293030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3176 -0.9691 -5.9016 9.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7108 -91.6873 -103.5623 0.9552 5.7945 -2.0100

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