GENERAL INFO

Title: 000135927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 I 3 N 4
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: -406.916782571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3275 -1.0880 0.3764 2.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2977 -103.7858 -101.7703 -6.3425 -2.1640 -4.1385

JOB |

Energies

Energy Value Units
SCF Done: -406.916743347 Eh
Zero-point correction 0.074328 Eh
Thermal correction to Energy 0.086134 Eh
Thermal correction to Enthalpy 0.087079 Eh
Thermal correction to Gibbs Free Energy 0.029286 Eh
Sum of electronic and zero-point Energies -406.842416 Eh
Sum of electronic and thermal Energies -406.830609 Eh
Sum of electronic and thermal Enthalpies -406.829665 Eh
Sum of electronic and thermal Free Energies -406.887457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5767 0.2277 -0.2130 2.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7606 -98.1362 -104.1954 -1.8501 3.5701 -1.3583

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