GENERAL INFO

Title: 000255895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19Cl2N5O2
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: -2002.03748504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8120 0.1101 -0.0566 5.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8051 -158.2505 -175.7363 2.1327 -1.0204 -7.8717

JOB |

Energies

Energy Value Units
SCF Done: -2002.03736739 Eh
Zero-point correction 0.346630 Eh
Thermal correction to Energy 0.371793 Eh
Thermal correction to Enthalpy 0.372738 Eh
Thermal correction to Gibbs Free Energy 0.287751 Eh
Sum of electronic and zero-point Energies -2001.690738 Eh
Sum of electronic and thermal Energies -2001.665574 Eh
Sum of electronic and thermal Enthalpies -2001.664630 Eh
Sum of electronic and thermal Free Energies -2001.749616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8136 0.1019 0.0522 5.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4828 -159.9954 -173.9833 -2.0682 -1.1605 9.4623

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