GENERAL INFO

Title: 000123683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 I 1 N 6 O 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: -1336.48157123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4617 0.9749 1.6943 2.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0019 -174.7964 -190.3188 -0.3668 28.6896 -1.6928

JOB |

Energies

Energy Value Units
SCF Done: -1336.48159435 Eh
Zero-point correction 0.362947 Eh
Thermal correction to Energy 0.389763 Eh
Thermal correction to Enthalpy 0.390707 Eh
Thermal correction to Gibbs Free Energy 0.299963 Eh
Sum of electronic and zero-point Energies -1336.118647 Eh
Sum of electronic and thermal Energies -1336.091831 Eh
Sum of electronic and thermal Enthalpies -1336.090887 Eh
Sum of electronic and thermal Free Energies -1336.181631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3422 0.4030 1.9992 2.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1354 -172.5663 -185.7617 -20.2146 -26.4266 -3.2767

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