GENERAL INFO

Title: 000299761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN3O3
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: -1276.40282811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3783 -0.9378 0.7450 4.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9458 -118.0812 -105.5201 6.7214 -1.2421 -1.7557

JOB |

Energies

Energy Value Units
SCF Done: -1276.40277548 Eh
Zero-point correction 0.245717 Eh
Thermal correction to Energy 0.263911 Eh
Thermal correction to Enthalpy 0.264855 Eh
Thermal correction to Gibbs Free Energy 0.194906 Eh
Sum of electronic and zero-point Energies -1276.157059 Eh
Sum of electronic and thermal Energies -1276.138864 Eh
Sum of electronic and thermal Enthalpies -1276.137920 Eh
Sum of electronic and thermal Free Energies -1276.207869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3821 1.0033 0.6273 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3394 -107.8008 -116.2847 -3.7587 -7.0674 -5.4621

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