GENERAL INFO

Title: 000266143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2N5O3
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: -2075.80628921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4027 -2.6969 0.4275 2.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8166 -207.4508 -170.9751 3.0715 8.1570 -3.0906

JOB |

Energies

Energy Value Units
SCF Done: -2075.80627481 Eh
Zero-point correction 0.325026 Eh
Thermal correction to Energy 0.351064 Eh
Thermal correction to Enthalpy 0.352008 Eh
Thermal correction to Gibbs Free Energy 0.261691 Eh
Sum of electronic and zero-point Energies -2075.481249 Eh
Sum of electronic and thermal Energies -2075.455211 Eh
Sum of electronic and thermal Enthalpies -2075.454267 Eh
Sum of electronic and thermal Free Energies -2075.544584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3965 2.7101 -0.3422 2.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1948 -207.5714 -171.4369 -0.7330 -8.2384 -4.3133

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