GENERAL INFO

Title: 000284261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN4O3
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: -1482.80505300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4052 1.4839 -1.1398 3.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3801 -134.0775 -142.0033 26.7498 -1.5326 3.9992

JOB |

Energies

Energy Value Units
SCF Done: -1482.80502779 Eh
Zero-point correction 0.263374 Eh
Thermal correction to Energy 0.284016 Eh
Thermal correction to Enthalpy 0.284960 Eh
Thermal correction to Gibbs Free Energy 0.209778 Eh
Sum of electronic and zero-point Energies -1482.541654 Eh
Sum of electronic and thermal Energies -1482.521012 Eh
Sum of electronic and thermal Enthalpies -1482.520067 Eh
Sum of electronic and thermal Free Energies -1482.595250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5828 -1.0566 1.2243 3.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9106 -128.6480 -142.5690 -25.2924 5.7943 1.1001

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