GENERAL INFO

Title: 000049651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 I 3 N 3 O 6
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: -1151.11638721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0793 -0.0696 -4.0744 4.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5870 -193.6099 -185.7558 -7.4519 17.1012 27.1077

JOB |

Energies

Energy Value Units
SCF Done: -1151.11629581 Eh
Zero-point correction 0.243954 Eh
Thermal correction to Energy 0.271560 Eh
Thermal correction to Enthalpy 0.272504 Eh
Thermal correction to Gibbs Free Energy 0.177889 Eh
Sum of electronic and zero-point Energies -1150.872342 Eh
Sum of electronic and thermal Energies -1150.844736 Eh
Sum of electronic and thermal Enthalpies -1150.843791 Eh
Sum of electronic and thermal Free Energies -1150.938407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0645 0.5364 4.0409 4.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1369 -187.9533 -188.9413 6.5694 -17.4495 27.3944

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