GENERAL INFO

Title: 000023154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 2 N 3 O 1
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: -1391.64612294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3517 1.0015 0.4866 4.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9733 -90.7464 -81.8401 -2.4124 -0.9273 -2.5905

JOB |

Energies

Energy Value Units
SCF Done: -1391.64609487 Eh
Zero-point correction 0.129738 Eh
Thermal correction to Energy 0.141898 Eh
Thermal correction to Enthalpy 0.142842 Eh
Thermal correction to Gibbs Free Energy 0.089909 Eh
Sum of electronic and zero-point Energies -1391.516357 Eh
Sum of electronic and thermal Energies -1391.504197 Eh
Sum of electronic and thermal Enthalpies -1391.503253 Eh
Sum of electronic and thermal Free Energies -1391.556186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4198 0.8024 -0.0285 4.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9606 -91.9054 -81.1806 1.5100 -0.1380 0.4504

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