GENERAL INFO

Title: 000237415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13IN4O4
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: -957.191544509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6831 0.4830 2.0058 3.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9682 -134.3058 -133.7316 -3.4660 -5.4048 2.4707

JOB |

Energies

Energy Value Units
SCF Done: -957.191326239 Eh
Zero-point correction 0.243190 Eh
Thermal correction to Energy 0.262365 Eh
Thermal correction to Enthalpy 0.263309 Eh
Thermal correction to Gibbs Free Energy 0.191151 Eh
Sum of electronic and zero-point Energies -956.948136 Eh
Sum of electronic and thermal Energies -956.928961 Eh
Sum of electronic and thermal Enthalpies -956.928017 Eh
Sum of electronic and thermal Free Energies -957.000175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4145 0.2755 2.3566 3.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3346 -134.7378 -130.9670 -2.3638 -2.9289 4.0543

Report data Creative Commons License
This HTML file Creative Commons License