GENERAL INFO

Title: 000242981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5I2N3
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: -380.189974224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.3280 -0.0493 2.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9445 -80.5372 -93.3804 -0.0003 0.0011 0.3753

JOB |

Energies

Energy Value Units
SCF Done: -380.189974803 Eh
Zero-point correction 0.099670 Eh
Thermal correction to Energy 0.110015 Eh
Thermal correction to Enthalpy 0.110959 Eh
Thermal correction to Gibbs Free Energy 0.060864 Eh
Sum of electronic and zero-point Energies -380.090304 Eh
Sum of electronic and thermal Energies -380.079960 Eh
Sum of electronic and thermal Enthalpies -380.079015 Eh
Sum of electronic and thermal Free Energies -380.129110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.3286 0.0025 2.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9445 -76.0589 -93.3904 0.0000 -0.0004 0.0036

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