GENERAL INFO

Title: 000268428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Cl2N4O5
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: -2055.56840159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9542 -3.4320 0.5414 6.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3004 -154.3430 -168.6941 -12.6843 7.7019 4.8033

JOB |

Energies

Energy Value Units
SCF Done: -2055.56830376 Eh
Zero-point correction 0.276691 Eh
Thermal correction to Energy 0.300779 Eh
Thermal correction to Enthalpy 0.301723 Eh
Thermal correction to Gibbs Free Energy 0.218846 Eh
Sum of electronic and zero-point Energies -2055.291612 Eh
Sum of electronic and thermal Energies -2055.267525 Eh
Sum of electronic and thermal Enthalpies -2055.266580 Eh
Sum of electronic and thermal Free Energies -2055.349458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2667 -4.4813 -3.0374 6.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8662 -148.4167 -164.6058 7.2230 7.9344 3.0302

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