GENERAL INFO

Title: 000212729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N5O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -853.684042175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2476 -2.5027 -2.6901 13.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6205 -100.8939 -102.1496 -11.7698 -6.4173 4.2373

JOB |

Energies

Energy Value Units
SCF Done: -853.684132064 Eh
Zero-point correction 0.303673 Eh
Thermal correction to Energy 0.320640 Eh
Thermal correction to Enthalpy 0.321584 Eh
Thermal correction to Gibbs Free Energy 0.257580 Eh
Sum of electronic and zero-point Energies -853.380460 Eh
Sum of electronic and thermal Energies -853.363492 Eh
Sum of electronic and thermal Enthalpies -853.362548 Eh
Sum of electronic and thermal Free Energies -853.426552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7806 3.7249 -1.2826 13.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1477 -97.0862 -105.5363 -14.3322 1.3368 -1.8381

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