GENERAL INFO

Title: 000234247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN4O2
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: -1369.57840176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2805 -0.4075 4.2703 4.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2186 -119.0717 -124.6305 -18.1844 7.6948 -0.1490

JOB |

Energies

Energy Value Units
SCF Done: -1369.57843146 Eh
Zero-point correction 0.253887 Eh
Thermal correction to Energy 0.273288 Eh
Thermal correction to Enthalpy 0.274232 Eh
Thermal correction to Gibbs Free Energy 0.201630 Eh
Sum of electronic and zero-point Energies -1369.324544 Eh
Sum of electronic and thermal Energies -1369.305143 Eh
Sum of electronic and thermal Enthalpies -1369.304199 Eh
Sum of electronic and thermal Free Energies -1369.376801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5501 4.1079 -0.4783 4.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7135 -122.3866 -120.2347 9.0034 16.5383 2.0027

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