GENERAL INFO

Title: 000143077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1064.08834606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3884 4.1981 -0.0007 6.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4982 -87.7600 -81.5753 -6.4967 0.0012 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1064.08837570 Eh
Zero-point correction 0.116642 Eh
Thermal correction to Energy 0.127938 Eh
Thermal correction to Enthalpy 0.128882 Eh
Thermal correction to Gibbs Free Energy 0.078093 Eh
Sum of electronic and zero-point Energies -1063.971734 Eh
Sum of electronic and thermal Energies -1063.960438 Eh
Sum of electronic and thermal Enthalpies -1063.959494 Eh
Sum of electronic and thermal Free Energies -1064.010282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1641 -2.9439 0.0007 6.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8326 -85.4547 -81.5759 8.4978 -0.0018 0.0009

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