GENERAL INFO

Title: 000255542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11ClN4O2
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: -1025.88011261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6345 2.2953 -1.0523 3.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8558 -85.4848 -73.2357 -3.0538 1.6268 -1.9579

JOB |

Energies

Energy Value Units
SCF Done: -1025.88008715 Eh
Zero-point correction 0.179207 Eh
Thermal correction to Energy 0.193609 Eh
Thermal correction to Enthalpy 0.194554 Eh
Thermal correction to Gibbs Free Energy 0.134749 Eh
Sum of electronic and zero-point Energies -1025.700880 Eh
Sum of electronic and thermal Energies -1025.686478 Eh
Sum of electronic and thermal Enthalpies -1025.685534 Eh
Sum of electronic and thermal Free Energies -1025.745338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9398 -2.2312 -0.5536 3.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2150 -83.9000 -74.9885 -0.6017 -2.5936 4.4615

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