GENERAL INFO

Title: 000147049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -561.037420759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9214 -0.7281 0.9174 6.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6673 -85.5195 -88.4376 9.2858 -9.7719 -10.4531

JOB |

Energies

Energy Value Units
SCF Done: -561.037415921 Eh
Zero-point correction 0.173833 Eh
Thermal correction to Energy 0.187557 Eh
Thermal correction to Enthalpy 0.188501 Eh
Thermal correction to Gibbs Free Energy 0.130988 Eh
Sum of electronic and zero-point Energies -560.863583 Eh
Sum of electronic and thermal Energies -560.849859 Eh
Sum of electronic and thermal Enthalpies -560.848915 Eh
Sum of electronic and thermal Free Energies -560.906428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0162 -0.4963 -0.0004 6.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3794 -69.5302 -97.4341 -10.7077 0.2896 0.2963

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