GENERAL INFO

Title: 000124552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 I 1 N 3 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: -825.383879219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6600 0.6779 -3.2872 5.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6686 -116.4325 -118.7054 14.2336 -17.7248 2.3233

JOB |

Energies

Energy Value Units
SCF Done: -825.383784168 Eh
Zero-point correction 0.199860 Eh
Thermal correction to Energy 0.216075 Eh
Thermal correction to Enthalpy 0.217019 Eh
Thermal correction to Gibbs Free Energy 0.151517 Eh
Sum of electronic and zero-point Energies -825.183924 Eh
Sum of electronic and thermal Energies -825.167709 Eh
Sum of electronic and thermal Enthalpies -825.166765 Eh
Sum of electronic and thermal Free Energies -825.232268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9028 0.3845 2.9631 5.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0885 -106.2513 -118.4090 -9.9662 16.4704 -1.4321

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