GENERAL INFO

Title: 000158727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 1 N 4 O 4
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: -1290.27139284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0396 0.5271 0.3602 6.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0178 -116.1614 -112.7823 -4.6760 -0.4571 -1.4543

JOB |

Energies

Energy Value Units
SCF Done: -1290.27145466 Eh
Zero-point correction 0.203315 Eh
Thermal correction to Energy 0.220460 Eh
Thermal correction to Enthalpy 0.221404 Eh
Thermal correction to Gibbs Free Energy 0.154566 Eh
Sum of electronic and zero-point Energies -1290.068139 Eh
Sum of electronic and thermal Energies -1290.050995 Eh
Sum of electronic and thermal Enthalpies -1290.050051 Eh
Sum of electronic and thermal Free Energies -1290.116888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9906 -0.9632 0.2749 6.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3545 -114.6806 -113.5933 -5.9069 1.3866 2.0740

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