GENERAL INFO

Title: 000253270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClN3O3
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: -1081.46017680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2636 2.0268 0.7501 2.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6119 -86.9531 -81.5256 1.4228 -0.5784 -1.4064

JOB |

Energies

Energy Value Units
SCF Done: -1081.46017844 Eh
Zero-point correction 0.130168 Eh
Thermal correction to Energy 0.141892 Eh
Thermal correction to Enthalpy 0.142836 Eh
Thermal correction to Gibbs Free Energy 0.090661 Eh
Sum of electronic and zero-point Energies -1081.330011 Eh
Sum of electronic and thermal Energies -1081.318287 Eh
Sum of electronic and thermal Enthalpies -1081.317343 Eh
Sum of electronic and thermal Free Energies -1081.369518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8172 2.3663 0.0021 2.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6819 -85.9398 -81.1026 -0.2846 0.0066 0.0035

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