GENERAL INFO

Title: 000153445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 I 1 N 3
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: -674.926036156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 0.2300 0.2431 1.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5111 -97.0514 -118.9303 -1.2687 -2.6454 -2.0268

JOB |

Energies

Energy Value Units
SCF Done: -674.926080677 Eh
Zero-point correction 0.175926 Eh
Thermal correction to Energy 0.188945 Eh
Thermal correction to Enthalpy 0.189889 Eh
Thermal correction to Gibbs Free Energy 0.134245 Eh
Sum of electronic and zero-point Energies -674.750154 Eh
Sum of electronic and thermal Energies -674.737136 Eh
Sum of electronic and thermal Enthalpies -674.736191 Eh
Sum of electronic and thermal Free Energies -674.791836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2215 0.2852 -0.2679 1.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5076 -97.1634 -119.0512 3.4872 -3.3324 1.9341

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