GENERAL INFO

Title: 000251084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5ClN2O4
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: -1253.40246523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0441 -9.5161 0.1468 9.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1298 -92.7480 -105.8843 -1.8139 0.0305 1.1528

JOB |

Energies

Energy Value Units
SCF Done: -1253.40247074 Eh
Zero-point correction 0.137801 Eh
Thermal correction to Energy 0.152127 Eh
Thermal correction to Enthalpy 0.153071 Eh
Thermal correction to Gibbs Free Energy 0.094207 Eh
Sum of electronic and zero-point Energies -1253.264670 Eh
Sum of electronic and thermal Energies -1253.250344 Eh
Sum of electronic and thermal Enthalpies -1253.249400 Eh
Sum of electronic and thermal Free Energies -1253.308263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2335 9.4654 -0.7442 9.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8999 -92.6700 -105.5304 -3.8954 1.4226 -2.9606

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