GENERAL INFO

Title: 000223733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN5
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: -1274.53416325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9719 1.5477 -0.2485 5.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2889 -127.7919 -117.7443 10.2407 2.0524 3.0023

JOB |

Energies

Energy Value Units
SCF Done: -1274.53413790 Eh
Zero-point correction 0.260783 Eh
Thermal correction to Energy 0.278793 Eh
Thermal correction to Enthalpy 0.279737 Eh
Thermal correction to Gibbs Free Energy 0.212885 Eh
Sum of electronic and zero-point Energies -1274.273355 Eh
Sum of electronic and thermal Energies -1274.255345 Eh
Sum of electronic and thermal Enthalpies -1274.254401 Eh
Sum of electronic and thermal Free Energies -1274.321253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1437 0.8469 -0.0168 5.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7304 -124.4180 -118.0181 10.2659 1.6252 2.8357

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