GENERAL INFO

Title: 000024911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 I 1 N 1 O 4
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: -677.125183703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2645 3.2646 -2.6092 4.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0243 -96.0814 -90.8553 1.1117 -3.4911 6.0356

JOB |

Energies

Energy Value Units
SCF Done: -677.125099278 Eh
Zero-point correction 0.176154 Eh
Thermal correction to Energy 0.190624 Eh
Thermal correction to Enthalpy 0.191568 Eh
Thermal correction to Gibbs Free Energy 0.131366 Eh
Sum of electronic and zero-point Energies -676.948945 Eh
Sum of electronic and thermal Energies -676.934475 Eh
Sum of electronic and thermal Enthalpies -676.933531 Eh
Sum of electronic and thermal Free Energies -676.993733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5308 1.3731 -3.2822 4.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6532 -100.9236 -94.3493 14.2238 -2.2684 6.7174

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