GENERAL INFO

Title: 000259784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17Cl2N5O2
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: -1924.71011612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3883 -4.5212 3.0149 5.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5889 -155.8418 -166.4745 -27.2750 15.6639 -6.3930

JOB |

Energies

Energy Value Units
SCF Done: -1924.71006978 Eh
Zero-point correction 0.312547 Eh
Thermal correction to Energy 0.335630 Eh
Thermal correction to Enthalpy 0.336574 Eh
Thermal correction to Gibbs Free Energy 0.255209 Eh
Sum of electronic and zero-point Energies -1924.397523 Eh
Sum of electronic and thermal Energies -1924.374440 Eh
Sum of electronic and thermal Enthalpies -1924.373496 Eh
Sum of electronic and thermal Free Energies -1924.454860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6316 -4.5267 -2.8827 5.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3993 -158.8910 -165.9609 28.3068 17.8872 5.7791

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