GENERAL INFO

Title: 000287711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184697
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: -1172.24040628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8028 4.8898 0.0620 5.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9198 -137.6088 -141.8813 -6.2135 2.2132 -3.0476

JOB |

Energies

Energy Value Units
SCF Done: -1172.24038668 Eh
Zero-point correction 0.328177 Eh
Thermal correction to Energy 0.349474 Eh
Thermal correction to Enthalpy 0.350418 Eh
Thermal correction to Gibbs Free Energy 0.276737 Eh
Sum of electronic and zero-point Energies -1171.912210 Eh
Sum of electronic and thermal Energies -1171.890913 Eh
Sum of electronic and thermal Enthalpies -1171.889969 Eh
Sum of electronic and thermal Free Energies -1171.963650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0626 -4.7201 0.3370 5.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3340 -139.5614 -142.2685 -5.9970 -1.9846 3.0306

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