GENERAL INFO

Title: 000220760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN5
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: -1196.04010403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6961 2.4083 0.1795 6.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1939 -104.2963 -115.1834 8.9626 0.6850 0.7768

JOB |

Energies

Energy Value Units
SCF Done: -1196.04010483 Eh
Zero-point correction 0.206031 Eh
Thermal correction to Energy 0.221104 Eh
Thermal correction to Enthalpy 0.222049 Eh
Thermal correction to Gibbs Free Energy 0.162310 Eh
Sum of electronic and zero-point Energies -1195.834074 Eh
Sum of electronic and thermal Energies -1195.819000 Eh
Sum of electronic and thermal Enthalpies -1195.818056 Eh
Sum of electronic and thermal Free Energies -1195.877794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7410 2.3067 0.0088 6.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9731 -104.4211 -115.2377 9.8849 0.0605 -0.0383

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