GENERAL INFO

Title: 000219776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128626
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: -1387.51680670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9571 -2.1909 -0.0026 2.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0750 -125.1724 -146.9136 9.4721 0.0200 -0.0714

JOB |

Energies

Energy Value Units
SCF Done: -1387.51680517 Eh
Zero-point correction 0.258245 Eh
Thermal correction to Energy 0.276072 Eh
Thermal correction to Enthalpy 0.277016 Eh
Thermal correction to Gibbs Free Energy 0.210399 Eh
Sum of electronic and zero-point Energies -1387.258561 Eh
Sum of electronic and thermal Energies -1387.240733 Eh
Sum of electronic and thermal Enthalpies -1387.239789 Eh
Sum of electronic and thermal Free Energies -1387.306406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9690 2.1856 0.0012 2.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2603 -124.9402 -146.9135 -8.2793 -0.0155 0.0045

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