GENERAL INFO

Title: 000234634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O
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: -792.157135515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0804 0.9752 0.1444 2.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6654 -106.1189 -97.2693 0.6183 3.9823 -0.4762

JOB |

Energies

Energy Value Units
SCF Done: -792.157119841 Eh
Zero-point correction 0.248581 Eh
Thermal correction to Energy 0.263801 Eh
Thermal correction to Enthalpy 0.264746 Eh
Thermal correction to Gibbs Free Energy 0.205129 Eh
Sum of electronic and zero-point Energies -791.908539 Eh
Sum of electronic and thermal Energies -791.893318 Eh
Sum of electronic and thermal Enthalpies -791.892374 Eh
Sum of electronic and thermal Free Energies -791.951991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0980 0.9450 -0.0711 2.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8561 -105.8615 -97.4720 -0.7139 3.9306 0.3811

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