GENERAL INFO

Title: 000250040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN4O
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: -1256.31820529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0164 0.9733 0.0751 7.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7023 -106.4021 -121.1692 7.4822 0.3360 2.1931

JOB |

Energies

Energy Value Units
SCF Done: -1256.31817799 Eh
Zero-point correction 0.241268 Eh
Thermal correction to Energy 0.259323 Eh
Thermal correction to Enthalpy 0.260267 Eh
Thermal correction to Gibbs Free Energy 0.192612 Eh
Sum of electronic and zero-point Energies -1256.076910 Eh
Sum of electronic and thermal Energies -1256.058855 Eh
Sum of electronic and thermal Enthalpies -1256.057911 Eh
Sum of electronic and thermal Free Energies -1256.125566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9635 1.2993 0.0484 7.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0808 -106.0144 -121.3376 -5.2438 0.2868 -1.4977

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