GENERAL INFO

Title: 000266202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166038
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: -947.165750879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7847 2.2072 0.3785 4.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8255 -67.5877 -71.9715 3.7482 0.4699 0.3729

JOB |

Energies

Energy Value Units
SCF Done: -947.165710174 Eh
Zero-point correction 0.108867 Eh
Thermal correction to Energy 0.118486 Eh
Thermal correction to Enthalpy 0.119431 Eh
Thermal correction to Gibbs Free Energy 0.073776 Eh
Sum of electronic and zero-point Energies -947.056843 Eh
Sum of electronic and thermal Energies -947.047224 Eh
Sum of electronic and thermal Enthalpies -947.046280 Eh
Sum of electronic and thermal Free Energies -947.091935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9958 -1.8357 0.0050 4.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4993 -67.4435 -71.9977 4.3640 0.0045 -0.0193

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