GENERAL INFO

Title: 000240908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN4O
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: -947.166616023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0137 -2.4304 0.0548 2.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6553 -58.9093 -72.0922 -20.9718 0.8756 0.3739

JOB |

Energies

Energy Value Units
SCF Done: -947.166646032 Eh
Zero-point correction 0.108974 Eh
Thermal correction to Energy 0.118735 Eh
Thermal correction to Enthalpy 0.119680 Eh
Thermal correction to Gibbs Free Energy 0.073315 Eh
Sum of electronic and zero-point Energies -947.057672 Eh
Sum of electronic and thermal Energies -947.047911 Eh
Sum of electronic and thermal Enthalpies -947.046966 Eh
Sum of electronic and thermal Free Energies -947.093331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3255 2.6136 0.0087 2.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7308 -48.0723 -72.0386 14.2520 -0.0039 0.0182

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