GENERAL INFO

Title: 000154155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 4 O 1
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: -1218.20667121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0605 -0.7735 -0.9973 5.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6254 -107.3423 -115.4864 -5.7613 -0.0386 3.6001

JOB |

Energies

Energy Value Units
SCF Done: -1218.20666949 Eh
Zero-point correction 0.237829 Eh
Thermal correction to Energy 0.253407 Eh
Thermal correction to Enthalpy 0.254351 Eh
Thermal correction to Gibbs Free Energy 0.193407 Eh
Sum of electronic and zero-point Energies -1217.968840 Eh
Sum of electronic and thermal Energies -1217.953263 Eh
Sum of electronic and thermal Enthalpies -1217.952318 Eh
Sum of electronic and thermal Free Energies -1218.013262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9891 0.9347 -1.1996 5.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5205 -107.0197 -115.5454 -5.5814 0.3980 -3.7291

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