GENERAL INFO

Title: 000270913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5ClN4
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: -833.907485096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7060 3.6424 0.0466 4.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0652 -65.9550 -62.5742 -7.2989 -0.4849 0.1718

JOB |

Energies

Energy Value Units
SCF Done: -833.907505808 Eh
Zero-point correction 0.097988 Eh
Thermal correction to Energy 0.106317 Eh
Thermal correction to Enthalpy 0.107262 Eh
Thermal correction to Gibbs Free Energy 0.065049 Eh
Sum of electronic and zero-point Energies -833.809518 Eh
Sum of electronic and thermal Energies -833.801188 Eh
Sum of electronic and thermal Enthalpies -833.800244 Eh
Sum of electronic and thermal Free Energies -833.842457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9799 2.1800 0.0085 4.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5356 -38.5279 -62.5889 4.3288 -0.0113 -0.0072

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