GENERAL INFO

Title: 000286629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl2N4O
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: -1680.02918549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1398 3.0527 -0.2294 8.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5213 -138.2099 -126.3819 5.2162 -3.6796 1.6295

JOB |

Energies

Energy Value Units
SCF Done: -1680.02922100 Eh
Zero-point correction 0.269616 Eh
Thermal correction to Energy 0.289362 Eh
Thermal correction to Enthalpy 0.290306 Eh
Thermal correction to Gibbs Free Energy 0.219008 Eh
Sum of electronic and zero-point Energies -1679.759605 Eh
Sum of electronic and thermal Energies -1679.739859 Eh
Sum of electronic and thermal Enthalpies -1679.738915 Eh
Sum of electronic and thermal Free Energies -1679.810213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9306 3.3785 -1.1516 8.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6410 -137.1218 -128.5817 -3.6096 -0.3622 4.6467

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