GENERAL INFO

Title: 000242089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2N5O
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: -1925.61212665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0315 -0.5584 2.0524 3.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7398 -164.2613 -154.3474 -5.0539 8.8842 -2.6532

JOB |

Energies

Energy Value Units
SCF Done: -1925.61207460 Eh
Zero-point correction 0.320733 Eh
Thermal correction to Energy 0.342624 Eh
Thermal correction to Enthalpy 0.343568 Eh
Thermal correction to Gibbs Free Energy 0.264611 Eh
Sum of electronic and zero-point Energies -1925.291342 Eh
Sum of electronic and thermal Energies -1925.269451 Eh
Sum of electronic and thermal Enthalpies -1925.268507 Eh
Sum of electronic and thermal Free Energies -1925.347463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1607 -1.6359 -1.0226 3.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1677 -155.9244 -161.1311 7.8707 2.2934 5.8896

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