GENERAL INFO

Title: 000253802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158032
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: -1139.12814888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6216 -5.2201 0.0029 5.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8968 -88.1788 -84.3338 4.0023 -0.0385 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -1139.12815521 Eh
Zero-point correction 0.118344 Eh
Thermal correction to Energy 0.130105 Eh
Thermal correction to Enthalpy 0.131050 Eh
Thermal correction to Gibbs Free Energy 0.077894 Eh
Sum of electronic and zero-point Energies -1139.009811 Eh
Sum of electronic and thermal Energies -1138.998050 Eh
Sum of electronic and thermal Enthalpies -1138.997106 Eh
Sum of electronic and thermal Free Energies -1139.050261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9007 -5.3909 0.0029 5.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2156 -88.8703 -84.3341 2.2746 -0.0413 0.0101

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