GENERAL INFO

Title: 000267030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16Cl2N6O6
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: -2431.33344223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8089 -0.4389 -0.0958 7.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4307 -266.7045 -206.1372 -2.5481 -1.1029 -23.6542

JOB |

Energies

Energy Value Units
SCF Done: -2431.33353985 Eh
Zero-point correction 0.338209 Eh
Thermal correction to Energy 0.369585 Eh
Thermal correction to Enthalpy 0.370529 Eh
Thermal correction to Gibbs Free Energy 0.266625 Eh
Sum of electronic and zero-point Energies -2430.995331 Eh
Sum of electronic and thermal Energies -2430.963955 Eh
Sum of electronic and thermal Enthalpies -2430.963011 Eh
Sum of electronic and thermal Free Energies -2431.066915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0312 7.8220 -0.0377 7.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8371 -227.2638 -202.1680 0.0295 17.4416 0.0900

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