GENERAL INFO

Title: 000294480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4INO3
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: -598.410253445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5548 5.2717 -0.0153 6.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2223 -85.3195 -89.4004 -3.2442 0.0526 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -598.410399890 Eh
Zero-point correction 0.106712 Eh
Thermal correction to Energy 0.117279 Eh
Thermal correction to Enthalpy 0.118223 Eh
Thermal correction to Gibbs Free Energy 0.068313 Eh
Sum of electronic and zero-point Energies -598.303688 Eh
Sum of electronic and thermal Energies -598.293121 Eh
Sum of electronic and thermal Enthalpies -598.292177 Eh
Sum of electronic and thermal Free Energies -598.342087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0560 -5.6642 0.0153 6.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7595 -85.3766 -89.4004 13.2391 -0.0733 0.0091

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