GENERAL INFO

Title: 000071800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 I 1 N 1 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: -638.844947197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9070 1.9087 3.3375 3.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1432 -90.9738 -108.0548 0.4900 -1.3238 1.2023

JOB |

Energies

Energy Value Units
SCF Done: -638.844911290 Eh
Zero-point correction 0.155614 Eh
Thermal correction to Energy 0.169193 Eh
Thermal correction to Enthalpy 0.170137 Eh
Thermal correction to Gibbs Free Energy 0.111306 Eh
Sum of electronic and zero-point Energies -638.689298 Eh
Sum of electronic and thermal Energies -638.675719 Eh
Sum of electronic and thermal Enthalpies -638.674775 Eh
Sum of electronic and thermal Free Energies -638.733605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3934 2.6174 -1.7385 3.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9283 -86.3705 -103.8725 7.0448 -2.2836 5.4144

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