GENERAL INFO

Title: 000259336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClN3O4
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: -1428.88102438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9473 1.0837 -2.0359 4.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7912 -133.6467 -134.4215 3.6700 4.1530 -3.0607

JOB |

Energies

Energy Value Units
SCF Done: -1428.88104200 Eh
Zero-point correction 0.282092 Eh
Thermal correction to Energy 0.303749 Eh
Thermal correction to Enthalpy 0.304693 Eh
Thermal correction to Gibbs Free Energy 0.224812 Eh
Sum of electronic and zero-point Energies -1428.598950 Eh
Sum of electronic and thermal Energies -1428.577293 Eh
Sum of electronic and thermal Enthalpies -1428.576349 Eh
Sum of electronic and thermal Free Energies -1428.656230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9844 0.5641 -2.1699 4.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9017 -134.2289 -133.2790 3.4363 4.6212 -3.1409

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