GENERAL INFO

Title: 000285222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178166
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: -1253.37914665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7439 -3.9740 0.4073 4.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4216 -108.0173 -114.5696 0.4823 2.4167 5.3880

JOB |

Energies

Energy Value Units
SCF Done: -1253.37914678 Eh
Zero-point correction 0.136419 Eh
Thermal correction to Energy 0.150554 Eh
Thermal correction to Enthalpy 0.151498 Eh
Thermal correction to Gibbs Free Energy 0.093964 Eh
Sum of electronic and zero-point Energies -1253.242728 Eh
Sum of electronic and thermal Energies -1253.228593 Eh
Sum of electronic and thermal Enthalpies -1253.227649 Eh
Sum of electronic and thermal Free Energies -1253.285183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5868 -3.8429 1.3092 4.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4133 -113.1269 -109.3673 -1.5422 3.1881 -5.9783

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