GENERAL INFO

Title: 000250042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN4O3
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: -1406.56125822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0827 -0.4917 -0.2421 7.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9172 -116.1262 -129.5081 -2.1640 2.8301 -1.6823

JOB |

Energies

Energy Value Units
SCF Done: -1406.56121388 Eh
Zero-point correction 0.248668 Eh
Thermal correction to Energy 0.268988 Eh
Thermal correction to Enthalpy 0.269932 Eh
Thermal correction to Gibbs Free Energy 0.197409 Eh
Sum of electronic and zero-point Energies -1406.312546 Eh
Sum of electronic and thermal Energies -1406.292226 Eh
Sum of electronic and thermal Enthalpies -1406.291281 Eh
Sum of electronic and thermal Free Energies -1406.363805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0423 -0.9156 -0.1932 7.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9250 -116.5524 -129.1877 0.9839 2.7567 -2.8207

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