GENERAL INFO

Title: 000221126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4IN
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: -258.756868926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2824 2.0498 0.0000 3.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9075 -52.8362 -58.3515 2.3288 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -258.756869850 Eh
Zero-point correction 0.076404 Eh
Thermal correction to Energy 0.082299 Eh
Thermal correction to Enthalpy 0.083243 Eh
Thermal correction to Gibbs Free Energy 0.044534 Eh
Sum of electronic and zero-point Energies -258.680465 Eh
Sum of electronic and thermal Energies -258.674571 Eh
Sum of electronic and thermal Enthalpies -258.673627 Eh
Sum of electronic and thermal Free Energies -258.712336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2700 2.0694 0.0000 3.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3482 -52.9195 -58.3515 0.6548 -0.0001 0.0000

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