GENERAL INFO

Title: 000243515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN6O
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: -1249.17329526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1026 2.3772 0.3980 2.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5514 -107.3216 -114.8360 20.6794 3.6891 2.2385

JOB |

Energies

Energy Value Units
SCF Done: -1249.17326810 Eh
Zero-point correction 0.192963 Eh
Thermal correction to Energy 0.208253 Eh
Thermal correction to Enthalpy 0.209197 Eh
Thermal correction to Gibbs Free Energy 0.149594 Eh
Sum of electronic and zero-point Energies -1248.980305 Eh
Sum of electronic and thermal Energies -1248.965015 Eh
Sum of electronic and thermal Enthalpies -1248.964071 Eh
Sum of electronic and thermal Free Energies -1249.023674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6236 2.5754 0.0242 2.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4464 -99.5621 -115.3322 21.7675 -0.0314 -0.0134

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