GENERAL INFO

Title: 000002075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452
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: -1064.09786108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5404 1.6428 1.1230 4.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8031 -84.2448 -80.7646 -11.0491 -3.4514 0.7625

JOB |

Energies

Energy Value Units
SCF Done: -1064.09784675 Eh
Zero-point correction 0.116830 Eh
Thermal correction to Energy 0.128239 Eh
Thermal correction to Enthalpy 0.129183 Eh
Thermal correction to Gibbs Free Energy 0.077283 Eh
Sum of electronic and zero-point Energies -1063.981017 Eh
Sum of electronic and thermal Energies -1063.969608 Eh
Sum of electronic and thermal Enthalpies -1063.968664 Eh
Sum of electronic and thermal Free Energies -1064.020564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6652 1.7293 0.2642 4.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6289 -85.0903 -81.7116 -11.1612 -1.0335 -0.2208

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