GENERAL INFO

Title: 000256119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163401
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: -2002.03581388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5106 -0.2292 0.2958 6.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0927 -176.6167 -154.9588 -1.7786 3.2016 -7.7976

JOB |

Energies

Energy Value Units
SCF Done: -2002.03570885 Eh
Zero-point correction 0.347224 Eh
Thermal correction to Energy 0.372167 Eh
Thermal correction to Enthalpy 0.373111 Eh
Thermal correction to Gibbs Free Energy 0.288893 Eh
Sum of electronic and zero-point Energies -2001.688485 Eh
Sum of electronic and thermal Energies -2001.663542 Eh
Sum of electronic and thermal Enthalpies -2001.662598 Eh
Sum of electronic and thermal Free Energies -2001.746816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5046 -0.4065 -0.2474 6.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9287 -152.8344 -178.6366 -2.5759 -0.7850 3.5472

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