GENERAL INFO

Title: 000071184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46469
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: -485.890606831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5037 -1.1022 -1.6093 5.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6670 -84.5911 -82.6182 8.5460 -4.4226 -0.5566

JOB |

Energies

Energy Value Units
SCF Done: -485.890606046 Eh
Zero-point correction 0.169152 Eh
Thermal correction to Energy 0.180565 Eh
Thermal correction to Enthalpy 0.181509 Eh
Thermal correction to Gibbs Free Energy 0.129213 Eh
Sum of electronic and zero-point Energies -485.721454 Eh
Sum of electronic and thermal Energies -485.710041 Eh
Sum of electronic and thermal Enthalpies -485.709097 Eh
Sum of electronic and thermal Free Energies -485.761393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6353 -0.4263 -1.4696 5.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2323 -78.7604 -82.7766 11.3121 6.0032 0.8356

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