GENERAL INFO

Title: 000247681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5
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: -778.263368950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6376 -1.5949 -1.8497 3.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8606 -110.9034 -107.2424 -1.5254 -5.5797 -0.3511

JOB |

Energies

Energy Value Units
SCF Done: -778.263287261 Eh
Zero-point correction 0.289436 Eh
Thermal correction to Energy 0.304765 Eh
Thermal correction to Enthalpy 0.305710 Eh
Thermal correction to Gibbs Free Energy 0.245538 Eh
Sum of electronic and zero-point Energies -777.973851 Eh
Sum of electronic and thermal Energies -777.958522 Eh
Sum of electronic and thermal Enthalpies -777.957578 Eh
Sum of electronic and thermal Free Energies -778.017750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6996 -1.8850 1.4432 3.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7043 -110.4813 -106.8232 2.9098 -5.5147 -0.7855

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