GENERAL INFO

Title: 000192298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 N 4 O 3
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: -1482.81186943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7037 -4.3973 -2.0170 9.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8948 -134.3923 -117.1358 0.3056 -21.9575 13.8112

JOB |

Energies

Energy Value Units
SCF Done: -1482.81187244 Eh
Zero-point correction 0.264765 Eh
Thermal correction to Energy 0.285103 Eh
Thermal correction to Enthalpy 0.286047 Eh
Thermal correction to Gibbs Free Energy 0.213508 Eh
Sum of electronic and zero-point Energies -1482.547108 Eh
Sum of electronic and thermal Energies -1482.526770 Eh
Sum of electronic and thermal Enthalpies -1482.525825 Eh
Sum of electronic and thermal Free Energies -1482.598365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2384 8.0456 0.2344 9.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8496 -142.8015 -128.4709 29.3679 26.1052 2.7862

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