GENERAL INFO

Title: 000172981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -640.017719648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2461 4.1816 -0.9631 4.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3048 -88.2116 -95.7273 2.4797 -9.9191 1.8824

JOB |

Energies

Energy Value Units
SCF Done: -640.017740044 Eh
Zero-point correction 0.177189 Eh
Thermal correction to Energy 0.191815 Eh
Thermal correction to Enthalpy 0.192760 Eh
Thermal correction to Gibbs Free Energy 0.132079 Eh
Sum of electronic and zero-point Energies -639.840551 Eh
Sum of electronic and thermal Energies -639.825925 Eh
Sum of electronic and thermal Enthalpies -639.824980 Eh
Sum of electronic and thermal Free Energies -639.885661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5746 3.9986 -0.0355 4.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0429 -84.1112 -94.2453 5.4786 -9.5070 1.0300

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