GENERAL INFO

Title: 000221602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClN3O5
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: -1346.89394162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9123 2.7268 -0.1492 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3563 -115.7364 -105.9754 32.4608 0.0175 0.7300

JOB |

Energies

Energy Value Units
SCF Done: -1346.89390562 Eh
Zero-point correction 0.173494 Eh
Thermal correction to Energy 0.189890 Eh
Thermal correction to Enthalpy 0.190834 Eh
Thermal correction to Gibbs Free Energy 0.126009 Eh
Sum of electronic and zero-point Energies -1346.720411 Eh
Sum of electronic and thermal Energies -1346.704015 Eh
Sum of electronic and thermal Enthalpies -1346.703071 Eh
Sum of electronic and thermal Free Energies -1346.767897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0640 -2.5494 -0.2261 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2054 -120.1893 -105.9699 33.5498 0.6960 -0.6710

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