GENERAL INFO

Title: 000286562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN2O3
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: -1064.09799368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7265 4.3397 1.4466 6.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3673 -86.2734 -81.4357 4.7490 -0.4368 -1.0039

JOB |

Energies

Energy Value Units
SCF Done: -1064.09803633 Eh
Zero-point correction 0.116847 Eh
Thermal correction to Energy 0.128256 Eh
Thermal correction to Enthalpy 0.129200 Eh
Thermal correction to Gibbs Free Energy 0.077351 Eh
Sum of electronic and zero-point Energies -1063.981189 Eh
Sum of electronic and thermal Energies -1063.969780 Eh
Sum of electronic and thermal Enthalpies -1063.968836 Eh
Sum of electronic and thermal Free Energies -1064.020685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3344 -3.8459 0.1510 6.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0704 -85.6888 -81.7145 5.9717 0.4705 0.3568

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