GENERAL INFO

Title: 000176421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 I 1 N 2 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: -465.301886057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1802 -1.9831 0.0001 5.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8534 -62.7450 -82.0881 2.8655 0.0001 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -465.301995884 Eh
Zero-point correction 0.107133 Eh
Thermal correction to Energy 0.117540 Eh
Thermal correction to Enthalpy 0.118484 Eh
Thermal correction to Gibbs Free Energy 0.069858 Eh
Sum of electronic and zero-point Energies -465.194863 Eh
Sum of electronic and thermal Energies -465.184456 Eh
Sum of electronic and thermal Enthalpies -465.183512 Eh
Sum of electronic and thermal Free Energies -465.232138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4092 4.9966 0.0001 5.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1738 -77.2434 -82.0891 20.4640 0.0005 0.0007

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