GENERAL INFO

Title: 000040341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25681
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: -638.850181337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3461 3.4058 4.2542 5.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8657 -92.5123 -95.9210 -2.0363 -3.9624 3.8399

JOB |

Energies

Energy Value Units
SCF Done: -638.850216785 Eh
Zero-point correction 0.155802 Eh
Thermal correction to Energy 0.169395 Eh
Thermal correction to Enthalpy 0.170339 Eh
Thermal correction to Gibbs Free Energy 0.110989 Eh
Sum of electronic and zero-point Energies -638.694415 Eh
Sum of electronic and thermal Energies -638.680822 Eh
Sum of electronic and thermal Enthalpies -638.679878 Eh
Sum of electronic and thermal Free Energies -638.739227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5655 5.1912 -0.6477 5.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4888 -90.9138 -97.9319 14.7453 -2.2346 1.1341

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