GENERAL INFO

Title: 000234534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8INO3
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: -486.624860716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6261 2.5102 -2.0408 3.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8534 -79.1041 -76.4467 -0.8129 0.3724 5.2874

JOB |

Energies

Energy Value Units
SCF Done: -486.624855045 Eh
Zero-point correction 0.131913 Eh
Thermal correction to Energy 0.143660 Eh
Thermal correction to Enthalpy 0.144604 Eh
Thermal correction to Gibbs Free Energy 0.088184 Eh
Sum of electronic and zero-point Energies -486.492942 Eh
Sum of electronic and thermal Energies -486.481195 Eh
Sum of electronic and thermal Enthalpies -486.480251 Eh
Sum of electronic and thermal Free Energies -486.536671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0261 -3.6173 -0.1624 3.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4579 -82.7288 -72.3202 -14.7303 -0.7635 -0.0182

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