GENERAL INFO

Title: 000290053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -853.368403454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4114 -4.2269 0.2364 4.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1960 -101.8003 -111.8197 -4.6554 -0.9018 -1.0543

JOB |

Energies

Energy Value Units
SCF Done: -853.368389669 Eh
Zero-point correction 0.286980 Eh
Thermal correction to Energy 0.306411 Eh
Thermal correction to Enthalpy 0.307355 Eh
Thermal correction to Gibbs Free Energy 0.238147 Eh
Sum of electronic and zero-point Energies -853.081409 Eh
Sum of electronic and thermal Energies -853.061978 Eh
Sum of electronic and thermal Enthalpies -853.061034 Eh
Sum of electronic and thermal Free Energies -853.130243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3018 4.2524 -0.3720 4.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4320 -102.3601 -112.0732 -4.8969 0.8257 0.3739

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