GENERAL INFO

Title: 000263280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl3N4O4
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: -2556.14527269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6088 -2.8221 -2.4135 9.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6836 -192.7836 -184.7115 7.0438 6.8830 0.3539

JOB |

Energies

Energy Value Units
SCF Done: -2556.14520574 Eh
Zero-point correction 0.320895 Eh
Thermal correction to Energy 0.348679 Eh
Thermal correction to Enthalpy 0.349623 Eh
Thermal correction to Gibbs Free Energy 0.260076 Eh
Sum of electronic and zero-point Energies -2555.824310 Eh
Sum of electronic and thermal Energies -2555.796527 Eh
Sum of electronic and thermal Enthalpies -2555.795583 Eh
Sum of electronic and thermal Free Energies -2555.885130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4819 2.9448 -2.6993 9.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0645 -191.7244 -183.4842 3.7875 -7.2331 -0.8844

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