GENERAL INFO

Title: 000247445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN3O4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1309.83061811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1641 -0.9104 -1.2251 1.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7615 -124.9090 -115.7194 -4.9226 4.7477 8.4659

JOB |

Energies

Energy Value Units
SCF Done: -1309.83062323 Eh
Zero-point correction 0.171545 Eh
Thermal correction to Energy 0.189534 Eh
Thermal correction to Enthalpy 0.190479 Eh
Thermal correction to Gibbs Free Energy 0.123858 Eh
Sum of electronic and zero-point Energies -1309.659079 Eh
Sum of electronic and thermal Energies -1309.641089 Eh
Sum of electronic and thermal Enthalpies -1309.640145 Eh
Sum of electronic and thermal Free Energies -1309.706765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2229 -0.3744 -1.4726 1.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1435 -130.1763 -111.9716 -3.7790 2.8454 3.0257

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