GENERAL INFO

Title: 000228296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142465
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: -1196.03884818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5754 0.2579 -0.0342 1.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4921 -118.5340 -104.9777 -2.9656 -0.2219 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -1196.03883845 Eh
Zero-point correction 0.206897 Eh
Thermal correction to Energy 0.220705 Eh
Thermal correction to Enthalpy 0.221650 Eh
Thermal correction to Gibbs Free Energy 0.164296 Eh
Sum of electronic and zero-point Energies -1195.831942 Eh
Sum of electronic and thermal Energies -1195.818133 Eh
Sum of electronic and thermal Enthalpies -1195.817189 Eh
Sum of electronic and thermal Free Energies -1195.874543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5832 0.2026 0.0379 1.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1507 -118.3628 -104.9806 2.9271 -0.1546 -0.2086

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