GENERAL INFO

Title: 000176420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 I 1 N 2 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: -766.748181315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9954 3.7539 -1.5803 5.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6914 -105.9796 -110.2586 4.4024 -0.5481 0.6047

JOB |

Energies

Energy Value Units
SCF Done: -766.748014987 Eh
Zero-point correction 0.127091 Eh
Thermal correction to Energy 0.142527 Eh
Thermal correction to Enthalpy 0.143471 Eh
Thermal correction to Gibbs Free Energy 0.081280 Eh
Sum of electronic and zero-point Energies -766.620924 Eh
Sum of electronic and thermal Energies -766.605488 Eh
Sum of electronic and thermal Enthalpies -766.604544 Eh
Sum of electronic and thermal Free Energies -766.666735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5187 -1.9560 -1.1515 5.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0886 -114.2993 -110.0146 -0.5267 2.2255 0.1126

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