GENERAL INFO

Title: 000125851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 I 3 O 7 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: -1496.23392960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5191 1.6527 -1.8201 11.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2571 -191.2051 -195.1689 -22.9228 23.3098 -0.4025

JOB |

Energies

Energy Value Units
SCF Done: -1496.23403146 Eh
Zero-point correction 0.202474 Eh
Thermal correction to Energy 0.229810 Eh
Thermal correction to Enthalpy 0.230754 Eh
Thermal correction to Gibbs Free Energy 0.133038 Eh
Sum of electronic and zero-point Energies -1496.031558 Eh
Sum of electronic and thermal Energies -1496.004221 Eh
Sum of electronic and thermal Enthalpies -1496.003277 Eh
Sum of electronic and thermal Free Energies -1496.100994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7269 -1.0802 0.2438 11.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8632 -194.1424 -182.3955 18.3068 18.8099 3.9815

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