GENERAL INFO

Title: 000001283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 I 1 N 2 O 2
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: -426.337222304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0779 -3.5012 -2.8568 4.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4455 -63.6996 -64.1629 -2.2019 2.6406 3.3385

JOB |

Energies

Energy Value Units
SCF Done: -426.337149178 Eh
Zero-point correction 0.097589 Eh
Thermal correction to Energy 0.105853 Eh
Thermal correction to Enthalpy 0.106798 Eh
Thermal correction to Gibbs Free Energy 0.062318 Eh
Sum of electronic and zero-point Energies -426.239560 Eh
Sum of electronic and thermal Energies -426.231296 Eh
Sum of electronic and thermal Enthalpies -426.230352 Eh
Sum of electronic and thermal Free Energies -426.274831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5970 -2.0912 3.9621 4.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1816 -73.4285 -61.7234 4.5934 6.6378 -4.6598

Report data Creative Commons License
This HTML file Creative Commons License