GENERAL INFO

Title: 000088579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 I 1 N 2
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: -314.058953825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1814 2.0835 -0.0950 3.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2975 -57.8344 -65.7336 -3.1752 0.4455 -0.1931

JOB |

Energies

Energy Value Units
SCF Done: -314.058927237 Eh
Zero-point correction 0.093051 Eh
Thermal correction to Energy 0.100446 Eh
Thermal correction to Enthalpy 0.101391 Eh
Thermal correction to Gibbs Free Energy 0.059540 Eh
Sum of electronic and zero-point Energies -313.965876 Eh
Sum of electronic and thermal Energies -313.958481 Eh
Sum of electronic and thermal Enthalpies -313.957537 Eh
Sum of electronic and thermal Free Energies -313.999387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2288 2.0114 -0.0094 3.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4506 -57.9845 -65.7483 6.0397 -0.0431 -0.0072

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