GENERAL INFO

Title: 000108690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 I 1 N 6 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: -1299.27730966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9808 3.9579 -0.8155 12.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8745 -181.2403 -184.8416 -19.7802 0.7823 -0.5632

JOB |

Energies

Energy Value Units
SCF Done: -1299.27756778 Eh
Zero-point correction 0.357389 Eh
Thermal correction to Energy 0.385487 Eh
Thermal correction to Enthalpy 0.386431 Eh
Thermal correction to Gibbs Free Energy 0.295725 Eh
Sum of electronic and zero-point Energies -1298.920178 Eh
Sum of electronic and thermal Energies -1298.892081 Eh
Sum of electronic and thermal Enthalpies -1298.891136 Eh
Sum of electronic and thermal Free Energies -1298.981843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3661 -5.5368 -0.0701 12.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4639 -182.9999 -184.8558 -13.2246 0.1998 -0.3243

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