GENERAL INFO

Title: 000215384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6ClN3O3
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: -1271.65608194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2522 -4.1988 -1.3526 6.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8235 -119.8802 -107.6635 -14.6732 -3.9594 -11.1065

JOB |

Energies

Energy Value Units
SCF Done: -1271.65605426 Eh
Zero-point correction 0.156020 Eh
Thermal correction to Energy 0.170159 Eh
Thermal correction to Enthalpy 0.171104 Eh
Thermal correction to Gibbs Free Energy 0.113305 Eh
Sum of electronic and zero-point Energies -1271.500034 Eh
Sum of electronic and thermal Energies -1271.485895 Eh
Sum of electronic and thermal Enthalpies -1271.484951 Eh
Sum of electronic and thermal Free Energies -1271.542750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1908 -4.4034 -0.7676 6.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9069 -122.8190 -104.5753 -17.1013 -2.3734 -8.4904

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