GENERAL INFO

Title: 000225999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8INO3
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: -638.866957372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3719 -3.3686 -0.4522 3.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1451 -97.6807 -97.7997 5.5730 1.3985 -0.0650

JOB |

Energies

Energy Value Units
SCF Done: -638.866901878 Eh
Zero-point correction 0.156502 Eh
Thermal correction to Energy 0.169786 Eh
Thermal correction to Enthalpy 0.170730 Eh
Thermal correction to Gibbs Free Energy 0.112596 Eh
Sum of electronic and zero-point Energies -638.710400 Eh
Sum of electronic and thermal Energies -638.697116 Eh
Sum of electronic and thermal Enthalpies -638.696171 Eh
Sum of electronic and thermal Free Energies -638.754306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1081 -2.9982 0.0568 3.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8611 -97.1145 -97.8094 -12.2784 -0.0044 0.0194

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