GENERAL INFO

Title: 000206363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14I3N3O5
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: -1115.22389384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8164 3.1962 -5.3195 6.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2747 -170.1691 -200.9544 3.6853 14.0650 18.9324

JOB |

Energies

Energy Value Units
SCF Done: -1115.22385806 Eh
Zero-point correction 0.267043 Eh
Thermal correction to Energy 0.296137 Eh
Thermal correction to Enthalpy 0.297082 Eh
Thermal correction to Gibbs Free Energy 0.199351 Eh
Sum of electronic and zero-point Energies -1114.956815 Eh
Sum of electronic and thermal Energies -1114.927721 Eh
Sum of electronic and thermal Enthalpies -1114.926776 Eh
Sum of electronic and thermal Free Energies -1115.024507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6590 3.0457 5.4275 6.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1967 -167.2105 -198.2990 -1.6974 13.5891 -18.7544

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