GENERAL INFO

Title: 000289869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN4O
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: -1295.64543972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1461 -0.8781 1.4333 2.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8145 -116.4952 -119.8314 12.8513 4.8465 4.0517

JOB |

Energies

Energy Value Units
SCF Done: -1295.64542539 Eh
Zero-point correction 0.271668 Eh
Thermal correction to Energy 0.290033 Eh
Thermal correction to Enthalpy 0.290977 Eh
Thermal correction to Gibbs Free Energy 0.225415 Eh
Sum of electronic and zero-point Energies -1295.373757 Eh
Sum of electronic and thermal Energies -1295.355392 Eh
Sum of electronic and thermal Enthalpies -1295.354448 Eh
Sum of electronic and thermal Free Energies -1295.420011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2050 -0.8378 1.4089 2.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4777 -116.0047 -120.4934 13.0957 4.4828 3.6250

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