GENERAL INFO

Title: 000035643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 2 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: -1248.81946271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3480 0.0002 1.3919 1.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0163 -90.8451 -81.4051 0.0003 1.2296 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1248.81947661 Eh
Zero-point correction 0.060864 Eh
Thermal correction to Energy 0.070318 Eh
Thermal correction to Enthalpy 0.071262 Eh
Thermal correction to Gibbs Free Energy 0.022045 Eh
Sum of electronic and zero-point Energies -1248.758613 Eh
Sum of electronic and thermal Energies -1248.749159 Eh
Sum of electronic and thermal Enthalpies -1248.748215 Eh
Sum of electronic and thermal Free Energies -1248.797432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1378 -0.0001 1.5686 1.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5364 -90.8448 -80.4483 0.0000 -1.0662 -0.0006

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