GENERAL INFO

Title: 000259259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7IN2O3
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: -654.796039321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0535 -2.6229 0.0021 4.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3731 -91.3258 -96.2320 20.5555 0.0410 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -654.796155771 Eh
Zero-point correction 0.142783 Eh
Thermal correction to Energy 0.155524 Eh
Thermal correction to Enthalpy 0.156468 Eh
Thermal correction to Gibbs Free Energy 0.100811 Eh
Sum of electronic and zero-point Energies -654.653373 Eh
Sum of electronic and thermal Energies -654.640632 Eh
Sum of electronic and thermal Enthalpies -654.639688 Eh
Sum of electronic and thermal Free Energies -654.695344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4075 -1.9726 0.0035 4.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4611 -124.9505 -96.2305 0.1641 0.0046 0.0074

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