GENERAL INFO

Title: 000242435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4
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: -1103.93339371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4120 0.6951 0.1770 3.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4853 -81.4851 -106.0655 12.9768 1.2334 2.2970

JOB |

Energies

Energy Value Units
SCF Done: -1103.93334367 Eh
Zero-point correction 0.205507 Eh
Thermal correction to Energy 0.219271 Eh
Thermal correction to Enthalpy 0.220215 Eh
Thermal correction to Gibbs Free Energy 0.163831 Eh
Sum of electronic and zero-point Energies -1103.727837 Eh
Sum of electronic and thermal Energies -1103.714073 Eh
Sum of electronic and thermal Enthalpies -1103.713129 Eh
Sum of electronic and thermal Free Energies -1103.769512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4584 0.4374 0.0595 3.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9235 -79.2715 -106.2728 10.2057 -0.2945 -0.0447

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