GENERAL INFO

Title: 000176735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 I 1 N 3 O 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: -675.193444584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7787 -4.6385 1.6432 5.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3509 -102.1246 -108.9569 -11.3174 2.7771 1.5367

JOB |

Energies

Energy Value Units
SCF Done: -675.193514803 Eh
Zero-point correction 0.191870 Eh
Thermal correction to Energy 0.206754 Eh
Thermal correction to Enthalpy 0.207698 Eh
Thermal correction to Gibbs Free Energy 0.146683 Eh
Sum of electronic and zero-point Energies -675.001644 Eh
Sum of electronic and thermal Energies -674.986761 Eh
Sum of electronic and thermal Enthalpies -674.985816 Eh
Sum of electronic and thermal Free Energies -675.046831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5405 -5.0471 -0.0905 5.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0635 -112.3057 -107.0693 11.6015 -1.3668 -4.9186

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