GENERAL INFO

Title: 000194718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 I 1 N 8 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: -1445.75567096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8670 1.1312 -0.8192 2.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9601 -198.6667 -198.4841 30.6512 -29.5215 -11.1067

JOB |

Energies

Energy Value Units
SCF Done: -1445.75560807 Eh
Zero-point correction 0.369876 Eh
Thermal correction to Energy 0.398140 Eh
Thermal correction to Enthalpy 0.399085 Eh
Thermal correction to Gibbs Free Energy 0.304195 Eh
Sum of electronic and zero-point Energies -1445.385732 Eh
Sum of electronic and thermal Energies -1445.357468 Eh
Sum of electronic and thermal Enthalpies -1445.356524 Eh
Sum of electronic and thermal Free Energies -1445.451413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9992 -1.1911 0.1467 2.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0294 -182.5745 -204.9037 38.1518 8.9870 12.5294

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