GENERAL INFO

Title: 000090141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5
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: -891.218046065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0986 -0.1590 -0.2274 8.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3708 -127.4024 -115.0847 1.6577 4.9889 1.9023

JOB |

Energies

Energy Value Units
SCF Done: -891.218010279 Eh
Zero-point correction 0.280176 Eh
Thermal correction to Energy 0.298201 Eh
Thermal correction to Enthalpy 0.299145 Eh
Thermal correction to Gibbs Free Energy 0.232204 Eh
Sum of electronic and zero-point Energies -890.937834 Eh
Sum of electronic and thermal Energies -890.919810 Eh
Sum of electronic and thermal Enthalpies -890.918866 Eh
Sum of electronic and thermal Free Energies -890.985807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1048 0.0758 0.0192 8.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2113 -114.9969 -127.7024 4.0530 0.0635 0.0470

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