GENERAL INFO

Title: 000178093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -633.922751135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3986 -4.1762 2.3997 5.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5260 -94.7467 -85.4074 7.4199 -2.7462 2.0265

JOB |

Energies

Energy Value Units
SCF Done: -633.922713184 Eh
Zero-point correction 0.148252 Eh
Thermal correction to Energy 0.161120 Eh
Thermal correction to Enthalpy 0.162064 Eh
Thermal correction to Gibbs Free Energy 0.105081 Eh
Sum of electronic and zero-point Energies -633.774462 Eh
Sum of electronic and thermal Energies -633.761593 Eh
Sum of electronic and thermal Enthalpies -633.760649 Eh
Sum of electronic and thermal Free Energies -633.817632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9102 -4.5918 2.2792 5.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2561 -95.6566 -85.3348 15.1261 -6.6678 1.6960

Report data Creative Commons License
This HTML file Creative Commons License