GENERAL INFO

Title: 000259855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5I2NO3S
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: -932.085190921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9923 1.5715 2.9678 3.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2368 -107.1817 -115.4629 6.7799 -14.0351 -0.2282

JOB |

Energies

Energy Value Units
SCF Done: -932.085204112 Eh
Zero-point correction 0.103539 Eh
Thermal correction to Energy 0.118225 Eh
Thermal correction to Enthalpy 0.119169 Eh
Thermal correction to Gibbs Free Energy 0.058119 Eh
Sum of electronic and zero-point Energies -931.981665 Eh
Sum of electronic and thermal Energies -931.966979 Eh
Sum of electronic and thermal Enthalpies -931.966035 Eh
Sum of electronic and thermal Free Energies -932.027085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5678 -1.8959 3.0320 3.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1872 -112.2047 -116.4577 -5.2553 -0.1800 16.8239

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