GENERAL INFO

Title: 000290189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6I2N2O
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: -477.374581474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0232 -1.3510 0.4407 1.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7380 -88.6585 -102.9913 10.1617 -3.2776 -4.9510

JOB |

Energies

Energy Value Units
SCF Done: -477.374626210 Eh
Zero-point correction 0.121267 Eh
Thermal correction to Energy 0.132429 Eh
Thermal correction to Enthalpy 0.133373 Eh
Thermal correction to Gibbs Free Energy 0.081281 Eh
Sum of electronic and zero-point Energies -477.253359 Eh
Sum of electronic and thermal Energies -477.242198 Eh
Sum of electronic and thermal Enthalpies -477.241253 Eh
Sum of electronic and thermal Free Energies -477.293345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3111 1.1607 0.0329 1.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4307 -92.6910 -104.5552 -13.0548 -0.1077 0.1770

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