GENERAL INFO

Title: 000257673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9ClN4O3
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: -1099.78698942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8889 -1.2291 0.2832 1.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5764 -103.5177 -81.3367 -1.3432 4.7678 -1.3696

JOB |

Energies

Energy Value Units
SCF Done: -1099.78700243 Eh
Zero-point correction 0.159111 Eh
Thermal correction to Energy 0.173426 Eh
Thermal correction to Enthalpy 0.174370 Eh
Thermal correction to Gibbs Free Energy 0.114567 Eh
Sum of electronic and zero-point Energies -1099.627891 Eh
Sum of electronic and thermal Energies -1099.613576 Eh
Sum of electronic and thermal Enthalpies -1099.612632 Eh
Sum of electronic and thermal Free Energies -1099.672435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0284 1.0693 0.4247 1.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7434 -103.4853 -81.2966 3.9686 -4.5593 -1.8558

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