GENERAL INFO

Title: 000235269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3IN2O4
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: -651.328149374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.6943 -0.0012 3.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6781 -87.9902 -86.7419 0.0009 -0.0034 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -651.328149377 Eh
Zero-point correction 0.090450 Eh
Thermal correction to Energy 0.101808 Eh
Thermal correction to Enthalpy 0.102753 Eh
Thermal correction to Gibbs Free Energy 0.050075 Eh
Sum of electronic and zero-point Energies -651.237699 Eh
Sum of electronic and thermal Energies -651.226341 Eh
Sum of electronic and thermal Enthalpies -651.225397 Eh
Sum of electronic and thermal Free Energies -651.278074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6943 0.0001 0.0012 3.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5955 -109.6781 -86.7419 0.0009 0.0031 -0.0034

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