GENERAL INFO

Title: 000272907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170875
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: -947.094260526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4073 -0.8951 0.3404 7.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4707 -62.4940 -72.3043 5.1831 0.5678 0.1205

JOB |

Energies

Energy Value Units
SCF Done: -947.094211289 Eh
Zero-point correction 0.107495 Eh
Thermal correction to Energy 0.117187 Eh
Thermal correction to Enthalpy 0.118131 Eh
Thermal correction to Gibbs Free Energy 0.072419 Eh
Sum of electronic and zero-point Energies -946.986716 Eh
Sum of electronic and thermal Energies -946.977024 Eh
Sum of electronic and thermal Enthalpies -946.976080 Eh
Sum of electronic and thermal Free Energies -947.021792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4688 0.0196 0.0011 7.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8121 -61.3010 -72.3447 2.8515 0.0161 0.0042

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