GENERAL INFO

Title: 000259747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN4O3
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: -1291.25216829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6237 -0.6116 -1.1292 6.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3377 -111.9096 -107.7037 -14.1089 6.4048 -2.5545

JOB |

Energies

Energy Value Units
SCF Done: -1291.25215251 Eh
Zero-point correction 0.213119 Eh
Thermal correction to Energy 0.228823 Eh
Thermal correction to Enthalpy 0.229767 Eh
Thermal correction to Gibbs Free Energy 0.168435 Eh
Sum of electronic and zero-point Energies -1291.039034 Eh
Sum of electronic and thermal Energies -1291.023329 Eh
Sum of electronic and thermal Enthalpies -1291.022385 Eh
Sum of electronic and thermal Free Energies -1291.083717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6890 -0.6333 0.6107 6.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1682 -111.4902 -107.0584 14.0067 4.4187 3.8756

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