GENERAL INFO

Title: 000233445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClN5O
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: -1389.01260932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8331 1.5169 -2.3562 3.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4061 -132.1195 -128.1924 -2.8893 -7.3357 5.5735

JOB |

Energies

Energy Value Units
SCF Done: -1389.01259490 Eh
Zero-point correction 0.296469 Eh
Thermal correction to Energy 0.316243 Eh
Thermal correction to Enthalpy 0.317187 Eh
Thermal correction to Gibbs Free Energy 0.246171 Eh
Sum of electronic and zero-point Energies -1388.716126 Eh
Sum of electronic and thermal Energies -1388.696352 Eh
Sum of electronic and thermal Enthalpies -1388.695408 Eh
Sum of electronic and thermal Free Energies -1388.766424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8324 -0.6552 -2.7246 3.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5324 -125.1007 -135.5952 -7.7833 -2.0645 2.0115

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