GENERAL INFO

Title: 000219762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClN5
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: -1387.51712840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1100 -3.7050 -0.3718 3.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1011 -129.9827 -146.9094 18.8754 1.5268 0.8995

JOB |

Energies

Energy Value Units
SCF Done: -1387.51711278 Eh
Zero-point correction 0.258232 Eh
Thermal correction to Energy 0.276037 Eh
Thermal correction to Enthalpy 0.276981 Eh
Thermal correction to Gibbs Free Energy 0.210353 Eh
Sum of electronic and zero-point Energies -1387.258881 Eh
Sum of electronic and thermal Energies -1387.241076 Eh
Sum of electronic and thermal Enthalpies -1387.240132 Eh
Sum of electronic and thermal Free Energies -1387.306759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0911 -3.7243 -0.0168 3.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0723 -126.8043 -146.9281 17.4255 0.0930 -0.0868

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