GENERAL INFO

Title: 000058676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 2 N 5 O 2
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: -1884.22052564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7533 -4.6522 -0.5468 6.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5667 -151.9943 -147.1308 0.7448 3.6257 5.8109

JOB |

Energies

Energy Value Units
SCF Done: -1884.22048460 Eh
Zero-point correction 0.259444 Eh
Thermal correction to Energy 0.280624 Eh
Thermal correction to Enthalpy 0.281568 Eh
Thermal correction to Gibbs Free Energy 0.207143 Eh
Sum of electronic and zero-point Energies -1883.961040 Eh
Sum of electronic and thermal Energies -1883.939861 Eh
Sum of electronic and thermal Enthalpies -1883.938916 Eh
Sum of electronic and thermal Free Energies -1884.013341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1179 5.1182 0.3257 6.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2945 -154.0249 -146.8359 -5.7647 -3.2553 5.3779

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