GENERAL INFO

Title: 000293253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN2O4
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: -1139.13130509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3828 5.3693 -0.0120 5.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8445 -85.7781 -84.3190 2.1854 -0.0462 -0.0398

JOB |

Energies

Energy Value Units
SCF Done: -1139.13128580 Eh
Zero-point correction 0.118684 Eh
Thermal correction to Energy 0.130420 Eh
Thermal correction to Enthalpy 0.131364 Eh
Thermal correction to Gibbs Free Energy 0.079813 Eh
Sum of electronic and zero-point Energies -1139.012601 Eh
Sum of electronic and thermal Energies -1139.000866 Eh
Sum of electronic and thermal Enthalpies -1138.999922 Eh
Sum of electronic and thermal Free Energies -1139.051472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2818 5.2279 0.0120 5.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0517 -88.2109 -84.3194 -4.7826 -0.0492 0.0301

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