GENERAL INFO

Title: 000252109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12ClN3O
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: -1010.70734403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8413 -1.3946 3.7156 4.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0126 -82.6621 -87.3531 6.8893 -9.8509 -0.9746

JOB |

Energies

Energy Value Units
SCF Done: -1010.70735866 Eh
Zero-point correction 0.194797 Eh
Thermal correction to Energy 0.208561 Eh
Thermal correction to Enthalpy 0.209505 Eh
Thermal correction to Gibbs Free Energy 0.152157 Eh
Sum of electronic and zero-point Energies -1010.512561 Eh
Sum of electronic and thermal Energies -1010.498798 Eh
Sum of electronic and thermal Enthalpies -1010.497854 Eh
Sum of electronic and thermal Free Energies -1010.555201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6830 3.8360 1.3828 4.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3739 -84.5595 -85.2965 10.3054 0.3441 -1.9359

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