GENERAL INFO

Title: 000284580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN3O4
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: -1309.74183335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2943 -0.0497 0.6763 2.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5955 -106.7009 -126.3859 -0.9244 -2.9444 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1309.74180930 Eh
Zero-point correction 0.172195 Eh
Thermal correction to Energy 0.189059 Eh
Thermal correction to Enthalpy 0.190003 Eh
Thermal correction to Gibbs Free Energy 0.122709 Eh
Sum of electronic and zero-point Energies -1309.569614 Eh
Sum of electronic and thermal Energies -1309.552751 Eh
Sum of electronic and thermal Enthalpies -1309.551806 Eh
Sum of electronic and thermal Free Energies -1309.619100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2890 0.6966 -0.0331 2.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9940 -124.8927 -107.8924 -2.6086 0.8005 4.7809

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