GENERAL INFO

Title: 000294516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186214
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: -1253.29579284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5729 0.4561 0.7814 1.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8457 -85.4266 -107.4657 8.0967 0.1040 -1.9555

JOB |

Energies

Energy Value Units
SCF Done: -1253.29576818 Eh
Zero-point correction 0.137079 Eh
Thermal correction to Energy 0.150840 Eh
Thermal correction to Enthalpy 0.151784 Eh
Thermal correction to Gibbs Free Energy 0.095116 Eh
Sum of electronic and zero-point Energies -1253.158689 Eh
Sum of electronic and thermal Energies -1253.144929 Eh
Sum of electronic and thermal Enthalpies -1253.143984 Eh
Sum of electronic and thermal Free Energies -1253.200652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5788 0.4355 -0.7889 1.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5083 -84.5160 -107.3908 -4.1212 0.9821 2.5786

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