GENERAL INFO

Title: 000268706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN4O4
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: -1286.54126853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1298 -2.3377 -1.8367 6.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7958 -104.2257 -105.2795 1.6978 -6.4023 -1.7373

JOB |

Energies

Energy Value Units
SCF Done: -1286.54132096 Eh
Zero-point correction 0.136037 Eh
Thermal correction to Energy 0.150314 Eh
Thermal correction to Enthalpy 0.151258 Eh
Thermal correction to Gibbs Free Energy 0.092627 Eh
Sum of electronic and zero-point Energies -1286.405283 Eh
Sum of electronic and thermal Energies -1286.391007 Eh
Sum of electronic and thermal Enthalpies -1286.390063 Eh
Sum of electronic and thermal Free Energies -1286.448694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6447 3.1598 -2.1374 6.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0565 -104.2424 -104.8648 5.3260 5.6593 0.2971

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