GENERAL INFO

Title: 000253484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN3O3
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: -1159.95216024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3177 2.2394 -0.2442 2.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5575 -97.8054 -93.0012 -2.4374 -0.0547 0.3247

JOB |

Energies

Energy Value Units
SCF Done: -1159.95210131 Eh
Zero-point correction 0.184305 Eh
Thermal correction to Energy 0.199517 Eh
Thermal correction to Enthalpy 0.200461 Eh
Thermal correction to Gibbs Free Energy 0.140281 Eh
Sum of electronic and zero-point Energies -1159.767797 Eh
Sum of electronic and thermal Energies -1159.752584 Eh
Sum of electronic and thermal Enthalpies -1159.751640 Eh
Sum of electronic and thermal Free Energies -1159.811820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3075 2.2545 0.0161 2.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4976 -95.6936 -92.9716 0.7495 0.1102 -0.0069

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