GENERAL INFO

Title: 000160885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 I 1 N 1 O 4 P 1
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: -1016.47756150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2313 4.2391 1.6267 4.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2067 -98.8068 -105.4769 9.7705 -7.0058 9.4802

JOB |

Energies

Energy Value Units
SCF Done: -1016.47754474 Eh
Zero-point correction 0.141919 Eh
Thermal correction to Energy 0.156467 Eh
Thermal correction to Enthalpy 0.157411 Eh
Thermal correction to Gibbs Free Energy 0.097321 Eh
Sum of electronic and zero-point Energies -1016.335626 Eh
Sum of electronic and thermal Energies -1016.321078 Eh
Sum of electronic and thermal Enthalpies -1016.320134 Eh
Sum of electronic and thermal Free Energies -1016.380224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4813 4.2971 0.0838 4.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0170 -85.5531 -112.8948 5.2790 -11.0023 -1.2896

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