GENERAL INFO

Title: imno22nme2-incl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H6Cl2InN4O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1635.97984088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7950 0.0003 -0.0012 1.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8238 -97.4138 -105.9356 -0.0004 -0.0001 0.0627

JOB |

Energies

Energy Value Units
SCF Done: -1635.97984088 Eh
Zero-point correction 0.136778 Eh
Thermal correction to Energy 0.154510 Eh
Thermal correction to Enthalpy 0.155454 Eh
Thermal correction to Gibbs Free Energy 0.085665 Eh
Sum of electronic and zero-point Energies -1635.843063 Eh
Sum of electronic and thermal Energies -1635.825331 Eh
Sum of electronic and thermal Enthalpies -1635.824386 Eh
Sum of electronic and thermal Free Energies -1635.894176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7950 0.0003 -0.0012 1.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8238 -97.4138 -105.9356 -0.0004 -0.0001 0.0627

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