GENERAL INFO

Title: 000242116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN3O2
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: -1240.54766832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6993 -0.8515 -4.5435 5.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6956 -113.9180 -107.2979 8.1906 -4.1245 3.4292

JOB |

Energies

Energy Value Units
SCF Done: -1240.54761672 Eh
Zero-point correction 0.272055 Eh
Thermal correction to Energy 0.288339 Eh
Thermal correction to Enthalpy 0.289283 Eh
Thermal correction to Gibbs Free Energy 0.226337 Eh
Sum of electronic and zero-point Energies -1240.275561 Eh
Sum of electronic and thermal Energies -1240.259278 Eh
Sum of electronic and thermal Enthalpies -1240.258334 Eh
Sum of electronic and thermal Free Energies -1240.321279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7886 -1.8452 4.1800 5.3529

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6028 -115.3330 -106.1386 -10.7360 -0.2345 -2.5350

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