GENERAL INFO

Title: 000214995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5I4NO3
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: -671.286325645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8330 0.1828 -5.2779 5.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1971 -143.2401 -162.1649 -0.1341 5.0935 0.6483

JOB |

Energies

Energy Value Units
SCF Done: -671.286329994 Eh
Zero-point correction 0.122010 Eh
Thermal correction to Energy 0.141615 Eh
Thermal correction to Enthalpy 0.142559 Eh
Thermal correction to Gibbs Free Energy 0.067300 Eh
Sum of electronic and zero-point Energies -671.164320 Eh
Sum of electronic and thermal Energies -671.144715 Eh
Sum of electronic and thermal Enthalpies -671.143771 Eh
Sum of electronic and thermal Free Energies -671.219030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 0.7614 5.2920 5.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2181 -138.0701 -162.0092 0.0272 0.0138 6.3574

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