GENERAL INFO

Title: 000255242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2N3O2
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: -1582.14027728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4513 -0.5780 -0.0189 1.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1556 -112.6449 -106.7051 7.4122 0.1496 0.1834

JOB |

Energies

Energy Value Units
SCF Done: -1582.14027739 Eh
Zero-point correction 0.175457 Eh
Thermal correction to Energy 0.191051 Eh
Thermal correction to Enthalpy 0.191995 Eh
Thermal correction to Gibbs Free Energy 0.129124 Eh
Sum of electronic and zero-point Energies -1581.964821 Eh
Sum of electronic and thermal Energies -1581.949227 Eh
Sum of electronic and thermal Enthalpies -1581.948282 Eh
Sum of electronic and thermal Free Energies -1582.011154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3825 -0.7281 0.0256 1.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1678 -111.1413 -106.7063 -6.3119 -0.0201 -0.1704

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