GENERAL INFO

Title: 000013548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -510.749135144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3548 0.6800 -0.2924 1.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5639 -55.7408 -71.9242 -9.1072 1.4204 -4.5133

JOB |

Energies

Energy Value Units
SCF Done: -510.749169406 Eh
Zero-point correction 0.221867 Eh
Thermal correction to Energy 0.235456 Eh
Thermal correction to Enthalpy 0.236400 Eh
Thermal correction to Gibbs Free Energy 0.182138 Eh
Sum of electronic and zero-point Energies -510.527302 Eh
Sum of electronic and thermal Energies -510.513713 Eh
Sum of electronic and thermal Enthalpies -510.512769 Eh
Sum of electronic and thermal Free Energies -510.567031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3527 -0.7185 -0.1937 1.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6715 -54.8771 -72.5458 -9.2931 -0.2971 2.8891

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