GENERAL INFO

Title: 000248683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN4O
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: -1217.06123001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2957 0.9859 0.0079 6.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9149 -101.2581 -114.9808 10.8575 0.6606 2.0947

JOB |

Energies

Energy Value Units
SCF Done: -1217.06126582 Eh
Zero-point correction 0.214415 Eh
Thermal correction to Energy 0.230511 Eh
Thermal correction to Enthalpy 0.231456 Eh
Thermal correction to Gibbs Free Energy 0.168970 Eh
Sum of electronic and zero-point Energies -1216.846851 Eh
Sum of electronic and thermal Energies -1216.830754 Eh
Sum of electronic and thermal Enthalpies -1216.829810 Eh
Sum of electronic and thermal Free Energies -1216.892296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2503 1.2395 0.0496 6.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4840 -100.7956 -115.0744 -8.8581 0.5780 -1.7881

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