GENERAL INFO

Title: 000290455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O2
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: -873.310239924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1077 -1.6574 -1.7834 3.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9955 -100.5497 -109.0900 -5.5039 -2.2453 0.3745

JOB |

Energies

Energy Value Units
SCF Done: -873.310221546 Eh
Zero-point correction 0.278151 Eh
Thermal correction to Energy 0.296735 Eh
Thermal correction to Enthalpy 0.297679 Eh
Thermal correction to Gibbs Free Energy 0.231210 Eh
Sum of electronic and zero-point Energies -873.032070 Eh
Sum of electronic and thermal Energies -873.013487 Eh
Sum of electronic and thermal Enthalpies -873.012543 Eh
Sum of electronic and thermal Free Energies -873.079012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1908 -1.7610 1.5705 3.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1093 -99.9864 -109.1519 5.6325 -1.8632 0.3500

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