GENERAL INFO

Title: 000008614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -638.842449053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3718 1.4144 5.2229 5.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9152 -91.3024 -98.0535 -1.7702 1.7649 3.7867

JOB |

Energies

Energy Value Units
SCF Done: -638.842435388 Eh
Zero-point correction 0.155587 Eh
Thermal correction to Energy 0.169200 Eh
Thermal correction to Enthalpy 0.170144 Eh
Thermal correction to Gibbs Free Energy 0.110969 Eh
Sum of electronic and zero-point Energies -638.686848 Eh
Sum of electronic and thermal Energies -638.673235 Eh
Sum of electronic and thermal Enthalpies -638.672291 Eh
Sum of electronic and thermal Free Energies -638.731467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7972 4.5175 -3.1802 5.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0085 -85.4376 -98.8883 -5.8118 3.8656 1.3737

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