GENERAL INFO

Title: 000147772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -946.954871557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0054 -1.8119 -3.1377 6.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
51.8959 -113.9924 -110.5936 7.4585 17.5850 16.9786

JOB |

Energies

Energy Value Units
SCF Done: -946.954843697 Eh
Zero-point correction 0.311763 Eh
Thermal correction to Energy 0.331283 Eh
Thermal correction to Enthalpy 0.332227 Eh
Thermal correction to Gibbs Free Energy 0.262884 Eh
Sum of electronic and zero-point Energies -946.643081 Eh
Sum of electronic and thermal Energies -946.623561 Eh
Sum of electronic and thermal Enthalpies -946.622617 Eh
Sum of electronic and thermal Free Energies -946.691960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6709 3.4580 -0.8967 6.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
53.7082 -95.5529 -129.4429 16.8694 -4.5092 -0.1624

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