GENERAL INFO

Title: 000096083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -425.133430964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6101 0.8724 -0.0009 3.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8974 -77.9634 -66.9259 0.1314 -0.0022 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -425.133421996 Eh
Zero-point correction 0.074085 Eh
Thermal correction to Energy 0.081945 Eh
Thermal correction to Enthalpy 0.082889 Eh
Thermal correction to Gibbs Free Energy 0.039408 Eh
Sum of electronic and zero-point Energies -425.059337 Eh
Sum of electronic and thermal Energies -425.051477 Eh
Sum of electronic and thermal Enthalpies -425.050533 Eh
Sum of electronic and thermal Free Energies -425.094014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5754 1.0049 0.0009 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0026 -77.9570 -66.9260 -0.8983 -0.0032 -0.0006

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