GENERAL INFO

Title: 000260626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2N4O3
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: -1869.67345683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6006 1.2651 -0.0325 2.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6988 -131.6298 -145.7440 4.2402 -1.9653 7.2144

JOB |

Energies

Energy Value Units
SCF Done: -1869.67342589 Eh
Zero-point correction 0.310602 Eh
Thermal correction to Energy 0.334317 Eh
Thermal correction to Enthalpy 0.335261 Eh
Thermal correction to Gibbs Free Energy 0.251134 Eh
Sum of electronic and zero-point Energies -1869.362824 Eh
Sum of electronic and thermal Energies -1869.339109 Eh
Sum of electronic and thermal Enthalpies -1869.338165 Eh
Sum of electronic and thermal Free Energies -1869.422292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6375 1.2055 -0.1695 2.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7951 -129.9017 -146.7155 4.9144 -2.4640 5.7408

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