GENERAL INFO

Title: 000265294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN3O4
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: -1350.36313495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6167 -1.4801 -1.1326 8.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2517 -110.8205 -115.2447 -10.2907 4.6179 -7.7484

JOB |

Energies

Energy Value Units
SCF Done: -1350.36313701 Eh
Zero-point correction 0.228735 Eh
Thermal correction to Energy 0.245682 Eh
Thermal correction to Enthalpy 0.246626 Eh
Thermal correction to Gibbs Free Energy 0.182413 Eh
Sum of electronic and zero-point Energies -1350.134402 Eh
Sum of electronic and thermal Energies -1350.117455 Eh
Sum of electronic and thermal Enthalpies -1350.116511 Eh
Sum of electronic and thermal Free Energies -1350.180724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4303 -2.5124 -0.5857 8.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0850 -111.4962 -112.9017 -7.7931 4.8077 -9.1237

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