GENERAL INFO

Title: 000212274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Cl2N5O2
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: -1999.53762767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9993 6.5680 -1.0249 9.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7566 -147.3221 -158.8776 -2.7175 4.9573 -3.5773

JOB |

Energies

Energy Value Units
SCF Done: -1999.53768179 Eh
Zero-point correction 0.298716 Eh
Thermal correction to Energy 0.322618 Eh
Thermal correction to Enthalpy 0.323562 Eh
Thermal correction to Gibbs Free Energy 0.239576 Eh
Sum of electronic and zero-point Energies -1999.238966 Eh
Sum of electronic and thermal Energies -1999.215064 Eh
Sum of electronic and thermal Enthalpies -1999.214119 Eh
Sum of electronic and thermal Free Energies -1999.298106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2307 5.0429 0.0728 9.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9657 -148.7032 -159.7359 11.7846 4.6960 0.6330

Report data Creative Commons License
This HTML file Creative Commons License