GENERAL INFO

Title: 000254087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157691
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: -833.900790786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3417 5.8625 0.2948 5.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3545 -56.0719 -61.6116 8.4150 1.8422 -0.9168

JOB |

Energies

Energy Value Units
SCF Done: -833.900795880 Eh
Zero-point correction 0.097973 Eh
Thermal correction to Energy 0.106259 Eh
Thermal correction to Enthalpy 0.107203 Eh
Thermal correction to Gibbs Free Energy 0.065001 Eh
Sum of electronic and zero-point Energies -833.802823 Eh
Sum of electronic and thermal Energies -833.794537 Eh
Sum of electronic and thermal Enthalpies -833.793593 Eh
Sum of electronic and thermal Free Energies -833.835795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -5.8714 0.3131 5.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5159 -56.7914 -61.3902 10.4520 -2.2903 0.2784

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