GENERAL INFO

Title: 000059799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 I 3 N 5 O 2
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: -919.390783722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0521 -1.1818 3.8777 9.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6798 -167.0280 -164.1771 1.5406 -3.6075 6.9170

JOB |

Energies

Energy Value Units
SCF Done: -919.390759452 Eh
Zero-point correction 0.188371 Eh
Thermal correction to Energy 0.210769 Eh
Thermal correction to Enthalpy 0.211714 Eh
Thermal correction to Gibbs Free Energy 0.129997 Eh
Sum of electronic and zero-point Energies -919.202389 Eh
Sum of electronic and thermal Energies -919.179990 Eh
Sum of electronic and thermal Enthalpies -919.179046 Eh
Sum of electronic and thermal Free Energies -919.260762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0348 -2.0733 3.5262 9.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9147 -159.6569 -172.4794 1.2955 0.9605 -1.1177

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