GENERAL INFO

Title: 000220763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClN5O
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: -1467.42948861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2487 0.1976 -2.4035 6.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1262 -146.0460 -147.1047 -7.2771 -1.5031 -6.5167

JOB |

Energies

Energy Value Units
SCF Done: -1467.42947977 Eh
Zero-point correction 0.348947 Eh
Thermal correction to Energy 0.372118 Eh
Thermal correction to Enthalpy 0.373062 Eh
Thermal correction to Gibbs Free Energy 0.289655 Eh
Sum of electronic and zero-point Energies -1467.080533 Eh
Sum of electronic and thermal Energies -1467.057362 Eh
Sum of electronic and thermal Enthalpies -1467.056418 Eh
Sum of electronic and thermal Free Energies -1467.139824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3648 1.6111 -1.3230 6.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9981 -139.7566 -153.6262 -3.9056 -6.2552 -0.5852

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