GENERAL INFO

Title: 000241669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN4O
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: -1218.32294051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8956 -3.8566 1.3375 8.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4929 -93.0398 -113.9682 -1.8801 -6.1328 -3.5237

JOB |

Energies

Energy Value Units
SCF Done: -1218.32300754 Eh
Zero-point correction 0.237559 Eh
Thermal correction to Energy 0.254814 Eh
Thermal correction to Enthalpy 0.255758 Eh
Thermal correction to Gibbs Free Energy 0.191530 Eh
Sum of electronic and zero-point Energies -1218.085448 Eh
Sum of electronic and thermal Energies -1218.068194 Eh
Sum of electronic and thermal Enthalpies -1218.067249 Eh
Sum of electronic and thermal Free Energies -1218.131478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4658 -4.6021 -1.4430 8.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6913 -91.8932 -113.5436 -2.0630 -6.8990 3.9518

Report data Creative Commons License
This HTML file Creative Commons License