GENERAL INFO

Title: 000234598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClN3O3
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: -1120.67413457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8707 -1.4816 0.2547 3.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5431 -92.1562 -87.9437 13.1258 -2.5692 1.7273

JOB |

Energies

Energy Value Units
SCF Done: -1120.67411223 Eh
Zero-point correction 0.155747 Eh
Thermal correction to Energy 0.169872 Eh
Thermal correction to Enthalpy 0.170816 Eh
Thermal correction to Gibbs Free Energy 0.111816 Eh
Sum of electronic and zero-point Energies -1120.518365 Eh
Sum of electronic and thermal Energies -1120.504240 Eh
Sum of electronic and thermal Enthalpies -1120.503296 Eh
Sum of electronic and thermal Free Energies -1120.562296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0391 -1.1258 0.0055 3.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8734 -96.2289 -87.4048 9.4408 0.0108 -0.0170

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