GENERAL INFO

Title: 000251948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2N5O4
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: -2150.89516563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0721 -0.4516 -0.1390 11.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3420 -203.0590 -176.7667 -5.3280 0.1571 0.3131

JOB |

Energies

Energy Value Units
SCF Done: -2150.89516371 Eh
Zero-point correction 0.329148 Eh
Thermal correction to Energy 0.355581 Eh
Thermal correction to Enthalpy 0.356525 Eh
Thermal correction to Gibbs Free Energy 0.267209 Eh
Sum of electronic and zero-point Energies -2150.566016 Eh
Sum of electronic and thermal Energies -2150.539583 Eh
Sum of electronic and thermal Enthalpies -2150.538638 Eh
Sum of electronic and thermal Free Energies -2150.627955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0634 -0.6092 -0.1981 11.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.6870 -203.1042 -176.7899 -5.4547 -0.3105 -0.8902

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