GENERAL INFO

Title: 000227574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN4
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: -1027.78258548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3875 -0.4143 -1.3490 6.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3049 -90.8788 -89.3682 5.2526 -0.9190 1.8816

JOB |

Energies

Energy Value Units
SCF Done: -1027.78259660 Eh
Zero-point correction 0.193880 Eh
Thermal correction to Energy 0.206889 Eh
Thermal correction to Enthalpy 0.207833 Eh
Thermal correction to Gibbs Free Energy 0.152338 Eh
Sum of electronic and zero-point Energies -1027.588717 Eh
Sum of electronic and thermal Energies -1027.575708 Eh
Sum of electronic and thermal Enthalpies -1027.574764 Eh
Sum of electronic and thermal Free Energies -1027.630258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4049 -0.7894 -1.0689 6.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6482 -90.1834 -89.4419 4.8659 -0.4917 1.7723

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