GENERAL INFO

Title: 000001281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -945.834592185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4397 -4.5737 -2.6285 13.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
31.0623 -95.6780 -120.8481 34.8789 34.8093 14.2859

JOB |

Energies

Energy Value Units
SCF Done: -945.834654617 Eh
Zero-point correction 0.293175 Eh
Thermal correction to Energy 0.310431 Eh
Thermal correction to Enthalpy 0.311375 Eh
Thermal correction to Gibbs Free Energy 0.247268 Eh
Sum of electronic and zero-point Energies -945.541479 Eh
Sum of electronic and thermal Energies -945.524224 Eh
Sum of electronic and thermal Enthalpies -945.523279 Eh
Sum of electronic and thermal Free Energies -945.587386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5651 5.2606 0.1153 12.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
27.3842 -87.9430 -129.3039 -46.6533 -4.5703 -3.0974

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