GENERAL INFO

Title: 000232303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139275
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: -792.144118697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3640 -0.3057 -1.0556 11.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4240 -82.5274 -99.7252 13.8408 3.3808 -0.7735

JOB |

Energies

Energy Value Units
SCF Done: -792.144045417 Eh
Zero-point correction 0.247919 Eh
Thermal correction to Energy 0.262727 Eh
Thermal correction to Enthalpy 0.263671 Eh
Thermal correction to Gibbs Free Energy 0.205359 Eh
Sum of electronic and zero-point Energies -791.896127 Eh
Sum of electronic and thermal Energies -791.881319 Eh
Sum of electronic and thermal Enthalpies -791.880375 Eh
Sum of electronic and thermal Free Energies -791.938687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3875 0.4263 -0.7013 11.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0440 -82.9767 -99.2625 14.8807 -1.0540 2.3342

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