GENERAL INFO

Title: 000283185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2N3O2
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: -1620.25852895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1985 -2.5649 -0.8226 2.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1803 -101.2136 -112.2155 12.5551 3.9450 4.0759

JOB |

Energies

Energy Value Units
SCF Done: -1620.25852076 Eh
Zero-point correction 0.182542 Eh
Thermal correction to Energy 0.198778 Eh
Thermal correction to Enthalpy 0.199722 Eh
Thermal correction to Gibbs Free Energy 0.135961 Eh
Sum of electronic and zero-point Energies -1620.075979 Eh
Sum of electronic and thermal Energies -1620.059743 Eh
Sum of electronic and thermal Enthalpies -1620.058799 Eh
Sum of electronic and thermal Free Energies -1620.122560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1000 -2.7355 0.0063 2.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9201 -100.6648 -113.5604 12.6466 0.0066 -0.0350

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