GENERAL INFO

Title: 000276224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4ClN3
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: -778.638263126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1742 2.4915 0.0150 2.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8938 -54.5302 -55.1366 -8.2837 -0.3382 0.3031

JOB |

Energies

Energy Value Units
SCF Done: -778.638278492 Eh
Zero-point correction 0.082019 Eh
Thermal correction to Energy 0.088793 Eh
Thermal correction to Enthalpy 0.089737 Eh
Thermal correction to Gibbs Free Energy 0.050619 Eh
Sum of electronic and zero-point Energies -778.556260 Eh
Sum of electronic and thermal Energies -778.549486 Eh
Sum of electronic and thermal Enthalpies -778.548541 Eh
Sum of electronic and thermal Free Energies -778.587659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7527 2.3813 0.0075 2.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5956 -50.0359 -55.1485 8.6075 0.0180 0.0226

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