GENERAL INFO

Title: 000248311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18Cl2N4O3
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: -1831.62371269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9798 -2.9238 0.7164 3.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2283 -135.7788 -153.5094 4.2997 -8.3978 -10.4675

JOB |

Energies

Energy Value Units
SCF Done: -1831.62363796 Eh
Zero-point correction 0.303915 Eh
Thermal correction to Energy 0.327074 Eh
Thermal correction to Enthalpy 0.328018 Eh
Thermal correction to Gibbs Free Energy 0.247874 Eh
Sum of electronic and zero-point Energies -1831.319723 Eh
Sum of electronic and thermal Energies -1831.296564 Eh
Sum of electronic and thermal Enthalpies -1831.295620 Eh
Sum of electronic and thermal Free Energies -1831.375764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7196 0.2411 3.0730 3.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9393 -156.9670 -130.5205 -6.5719 5.8063 -4.1414

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