GENERAL INFO

Title: 000294281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20Cl2N4O2
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: -1681.56259084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1588 -2.9962 -1.9213 3.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6204 -111.2161 -126.6755 -6.1825 -12.5728 1.2173

JOB |

Energies

Energy Value Units
SCF Done: -1681.56257918 Eh
Zero-point correction 0.310193 Eh
Thermal correction to Energy 0.331850 Eh
Thermal correction to Enthalpy 0.332794 Eh
Thermal correction to Gibbs Free Energy 0.257500 Eh
Sum of electronic and zero-point Energies -1681.252386 Eh
Sum of electronic and thermal Energies -1681.230730 Eh
Sum of electronic and thermal Enthalpies -1681.229785 Eh
Sum of electronic and thermal Free Energies -1681.305079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4691 -3.2695 -1.3356 3.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1289 -110.0716 -124.5594 -8.3628 -10.9073 -0.4488

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