GENERAL INFO

Title: 000279462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN3O
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: -1009.59623851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9109 -3.1213 -0.0004 5.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7308 -78.8052 -85.2808 -19.4341 -0.0035 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1009.59620535 Eh
Zero-point correction 0.176202 Eh
Thermal correction to Energy 0.188964 Eh
Thermal correction to Enthalpy 0.189908 Eh
Thermal correction to Gibbs Free Energy 0.136187 Eh
Sum of electronic and zero-point Energies -1009.420003 Eh
Sum of electronic and thermal Energies -1009.407241 Eh
Sum of electronic and thermal Enthalpies -1009.406297 Eh
Sum of electronic and thermal Free Energies -1009.460018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6855 -3.4502 0.0000 5.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7626 -77.1803 -85.2800 19.9919 0.0011 -0.0030

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