GENERAL INFO

Title: 000051922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 I 2 N 3 O 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: -876.841256278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7307 -2.3732 -0.7106 4.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7269 -163.0747 -147.9639 3.8008 -3.9520 -7.7336

JOB |

Energies

Energy Value Units
SCF Done: -876.841347092 Eh
Zero-point correction 0.239753 Eh
Thermal correction to Energy 0.261210 Eh
Thermal correction to Enthalpy 0.262154 Eh
Thermal correction to Gibbs Free Energy 0.181157 Eh
Sum of electronic and zero-point Energies -876.601594 Eh
Sum of electronic and thermal Energies -876.580137 Eh
Sum of electronic and thermal Enthalpies -876.579193 Eh
Sum of electronic and thermal Free Energies -876.660190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4023 -2.5284 -1.4452 4.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9383 -165.6569 -149.4046 4.0591 -6.5641 -10.6992

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