GENERAL INFO

Title: 000289643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClN5O3
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: -1461.94437610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9609 -5.5009 3.2323 7.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0535 -128.6645 -137.7925 -1.0041 16.8615 -8.2017

JOB |

Energies

Energy Value Units
SCF Done: -1461.94439709 Eh
Zero-point correction 0.268773 Eh
Thermal correction to Energy 0.288692 Eh
Thermal correction to Enthalpy 0.289636 Eh
Thermal correction to Gibbs Free Energy 0.217504 Eh
Sum of electronic and zero-point Energies -1461.675624 Eh
Sum of electronic and thermal Energies -1461.655705 Eh
Sum of electronic and thermal Enthalpies -1461.654761 Eh
Sum of electronic and thermal Free Energies -1461.726893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1591 -5.2545 -3.3889 7.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7300 -126.9127 -136.0258 4.4886 15.7379 6.8833

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