GENERAL INFO

Title: 000223716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClN5O3
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: -1420.17881279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4950 -2.3700 0.0004 5.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5411 -135.0704 -119.6763 6.7032 -0.0056 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -1420.17880080 Eh
Zero-point correction 0.193274 Eh
Thermal correction to Energy 0.210032 Eh
Thermal correction to Enthalpy 0.210976 Eh
Thermal correction to Gibbs Free Energy 0.146547 Eh
Sum of electronic and zero-point Energies -1419.985526 Eh
Sum of electronic and thermal Energies -1419.968769 Eh
Sum of electronic and thermal Enthalpies -1419.967825 Eh
Sum of electronic and thermal Free Energies -1420.032254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3703 -2.6415 0.0018 5.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6544 -134.5378 -119.6769 -6.2889 -0.0011 0.0249

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