GENERAL INFO

Title: 000270709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19Cl2N7
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: -1961.09286293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2019 -0.4302 -1.0823 6.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1620 -171.4902 -147.7267 -8.2415 -11.2482 10.0189

JOB |

Energies

Energy Value Units
SCF Done: -1961.09298169 Eh
Zero-point correction 0.347941 Eh
Thermal correction to Energy 0.372564 Eh
Thermal correction to Enthalpy 0.373508 Eh
Thermal correction to Gibbs Free Energy 0.290697 Eh
Sum of electronic and zero-point Energies -1960.745041 Eh
Sum of electronic and thermal Energies -1960.720418 Eh
Sum of electronic and thermal Enthalpies -1960.719474 Eh
Sum of electronic and thermal Free Energies -1960.802285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2142 0.4677 0.9890 6.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4727 -165.9226 -152.8486 10.2497 9.8108 14.1347

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