GENERAL INFO

Title: 000189025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 I 1 N 3
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: -485.896053913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3483 -1.1231 -1.3925 6.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0686 -83.8840 -81.8778 -0.6948 0.8112 9.1778

JOB |

Energies

Energy Value Units
SCF Done: -485.896111297 Eh
Zero-point correction 0.170412 Eh
Thermal correction to Energy 0.182869 Eh
Thermal correction to Enthalpy 0.183813 Eh
Thermal correction to Gibbs Free Energy 0.128850 Eh
Sum of electronic and zero-point Energies -485.725699 Eh
Sum of electronic and thermal Energies -485.713243 Eh
Sum of electronic and thermal Enthalpies -485.712298 Eh
Sum of electronic and thermal Free Energies -485.767261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4358 1.4390 -0.0745 6.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9115 -73.3557 -92.0578 3.1512 -0.2133 -1.2657

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