GENERAL INFO

Title: 000084188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 N 2 O 3
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: -1140.12781958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3504 -0.9138 -0.0009 2.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2294 -74.9191 -97.7031 9.6261 0.0012 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1140.12777343 Eh
Zero-point correction 0.127723 Eh
Thermal correction to Energy 0.138854 Eh
Thermal correction to Enthalpy 0.139799 Eh
Thermal correction to Gibbs Free Energy 0.090135 Eh
Sum of electronic and zero-point Energies -1140.000051 Eh
Sum of electronic and thermal Energies -1139.988919 Eh
Sum of electronic and thermal Enthalpies -1139.987975 Eh
Sum of electronic and thermal Free Energies -1140.037638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0393 1.4840 -0.0009 2.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6834 -72.7908 -97.7016 -0.2117 -0.0005 -0.0023

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