GENERAL INFO

Title: 000196422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 I 1 N 3 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: -786.185206318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0013 0.9242 -1.9085 2.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4081 -108.1173 -116.8269 2.6791 2.7846 -4.3834

JOB |

Energies

Energy Value Units
SCF Done: -786.185200344 Eh
Zero-point correction 0.168939 Eh
Thermal correction to Energy 0.185309 Eh
Thermal correction to Enthalpy 0.186253 Eh
Thermal correction to Gibbs Free Energy 0.119164 Eh
Sum of electronic and zero-point Energies -786.016261 Eh
Sum of electronic and thermal Energies -785.999892 Eh
Sum of electronic and thermal Enthalpies -785.998948 Eh
Sum of electronic and thermal Free Energies -786.066037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9279 -1.6541 -1.4319 2.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9776 -106.2897 -118.5801 3.6361 -0.6936 0.0820

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