GENERAL INFO

Title: 000208644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 I 1 N 3 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: -788.236687466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2498 -3.4859 -0.0016 5.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0569 -118.8886 -128.6709 0.3438 0.0038 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -788.236754567 Eh
Zero-point correction 0.190275 Eh
Thermal correction to Energy 0.204360 Eh
Thermal correction to Enthalpy 0.205304 Eh
Thermal correction to Gibbs Free Energy 0.147701 Eh
Sum of electronic and zero-point Energies -788.046479 Eh
Sum of electronic and thermal Energies -788.032395 Eh
Sum of electronic and thermal Enthalpies -788.031451 Eh
Sum of electronic and thermal Free Energies -788.089054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6972 2.8545 0.0004 5.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3495 -117.6004 -128.6716 -4.1387 -0.0010 0.0006

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