GENERAL INFO

Title: 000274463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16ClN3O
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: -1051.23807353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3292 2.8851 1.8415 5.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8082 -87.8863 -91.5474 9.6374 -9.9149 -0.6446

JOB |

Energies

Energy Value Units
SCF Done: -1051.23800317 Eh
Zero-point correction 0.252358 Eh
Thermal correction to Energy 0.266179 Eh
Thermal correction to Enthalpy 0.267123 Eh
Thermal correction to Gibbs Free Energy 0.210068 Eh
Sum of electronic and zero-point Energies -1050.985645 Eh
Sum of electronic and thermal Energies -1050.971825 Eh
Sum of electronic and thermal Enthalpies -1050.970880 Eh
Sum of electronic and thermal Free Energies -1051.027936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8367 -3.7294 1.3520 5.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5528 -85.3795 -89.5564 1.7624 5.8677 2.4169

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