GENERAL INFO

Title: 000003668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1840
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: -1336.48157169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4620 0.9722 1.6798 2.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7688 -174.7667 -190.5757 -0.0715 28.4934 -1.8418

JOB |

Energies

Energy Value Units
SCF Done: -1336.48159040 Eh
Zero-point correction 0.362945 Eh
Thermal correction to Energy 0.389762 Eh
Thermal correction to Enthalpy 0.390706 Eh
Thermal correction to Gibbs Free Energy 0.299953 Eh
Sum of electronic and zero-point Energies -1336.118646 Eh
Sum of electronic and thermal Energies -1336.091829 Eh
Sum of electronic and thermal Enthalpies -1336.090884 Eh
Sum of electronic and thermal Free Energies -1336.181637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3317 0.4171 1.9901 2.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1652 -172.6152 -185.7242 -20.1885 -26.4392 -3.3395

Report data Creative Commons License
This HTML file Creative Commons License