GENERAL INFO

Title: 000117540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 I 1 N 1 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: -255.551030150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4686 0.1523 2.3297 3.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3048 -46.7708 -39.6339 0.0414 2.2074 0.2968

JOB |

Energies

Energy Value Units
SCF Done: -255.551104399 Eh
Zero-point correction 0.038190 Eh
Thermal correction to Energy 0.043539 Eh
Thermal correction to Enthalpy 0.044484 Eh
Thermal correction to Gibbs Free Energy 0.006305 Eh
Sum of electronic and zero-point Energies -255.512914 Eh
Sum of electronic and thermal Energies -255.507565 Eh
Sum of electronic and thermal Enthalpies -255.506621 Eh
Sum of electronic and thermal Free Energies -255.544799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1724 -0.0731 2.6117 3.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2990 -46.7818 -39.9266 0.1148 -5.9384 -0.1196

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