GENERAL INFO

Title: 000058642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 I 3 N 1 O 5
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: -928.488323814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2437 1.9373 -2.0407 2.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2398 -159.2086 -169.9958 9.1540 11.2552 -0.5969

JOB |

Energies

Energy Value Units
SCF Done: -928.488321008 Eh
Zero-point correction 0.223632 Eh
Thermal correction to Energy 0.247852 Eh
Thermal correction to Enthalpy 0.248796 Eh
Thermal correction to Gibbs Free Energy 0.160555 Eh
Sum of electronic and zero-point Energies -928.264689 Eh
Sum of electronic and thermal Energies -928.240469 Eh
Sum of electronic and thermal Enthalpies -928.239525 Eh
Sum of electronic and thermal Free Energies -928.327766 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2743 2.1014 -1.8653 2.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6741 -158.2363 -172.0723 8.1032 7.8493 -0.9072

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