GENERAL INFO

Title: 000097179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 I 1 N 1 O 1
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: -333.906190111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5575 1.3563 0.0001 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7005 -65.4134 -63.6801 1.1712 -0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -333.906156046 Eh
Zero-point correction 0.080084 Eh
Thermal correction to Energy 0.087025 Eh
Thermal correction to Enthalpy 0.087969 Eh
Thermal correction to Gibbs Free Energy 0.046974 Eh
Sum of electronic and zero-point Energies -333.826072 Eh
Sum of electronic and thermal Energies -333.819132 Eh
Sum of electronic and thermal Enthalpies -333.818187 Eh
Sum of electronic and thermal Free Energies -333.859182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8789 0.8580 0.0001 2.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6369 -63.4084 -63.6800 4.0198 -0.0006 -0.0002

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