GENERAL INFO

Title: 000286740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N6O4
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: -1172.24362612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4767 0.3286 1.1462 2.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0417 -135.8028 -138.1349 5.1425 6.0824 -9.7969

JOB |

Energies

Energy Value Units
SCF Done: -1172.24357298 Eh
Zero-point correction 0.326862 Eh
Thermal correction to Energy 0.348855 Eh
Thermal correction to Enthalpy 0.349799 Eh
Thermal correction to Gibbs Free Energy 0.275397 Eh
Sum of electronic and zero-point Energies -1171.916711 Eh
Sum of electronic and thermal Energies -1171.894718 Eh
Sum of electronic and thermal Enthalpies -1171.893774 Eh
Sum of electronic and thermal Free Energies -1171.968176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1449 1.6388 0.5206 2.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4783 -126.3887 -147.6064 -3.8641 2.4223 4.7913

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