GENERAL INFO

Title: 000296240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN6O3
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: -1362.56090645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8490 2.5275 -1.7524 5.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1687 -110.3517 -129.8033 14.3719 6.8774 8.0336

JOB |

Energies

Energy Value Units
SCF Done: -1362.56090771 Eh
Zero-point correction 0.217550 Eh
Thermal correction to Energy 0.234346 Eh
Thermal correction to Enthalpy 0.235290 Eh
Thermal correction to Gibbs Free Energy 0.171566 Eh
Sum of electronic and zero-point Energies -1362.343358 Eh
Sum of electronic and thermal Energies -1362.326562 Eh
Sum of electronic and thermal Enthalpies -1362.325617 Eh
Sum of electronic and thermal Free Energies -1362.389341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0550 1.5119 2.2643 5.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3824 -132.5943 -108.7495 -1.0143 14.6187 -0.4621

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