GENERAL INFO

Title: 000296277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O2
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: -779.952152410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7244 6.8467 0.1090 7.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9790 -98.2475 -99.9102 16.0035 -1.4640 1.5862

JOB |

Energies

Energy Value Units
SCF Done: -779.952153921 Eh
Zero-point correction 0.256755 Eh
Thermal correction to Energy 0.272932 Eh
Thermal correction to Enthalpy 0.273876 Eh
Thermal correction to Gibbs Free Energy 0.213238 Eh
Sum of electronic and zero-point Energies -779.695399 Eh
Sum of electronic and thermal Energies -779.679222 Eh
Sum of electronic and thermal Enthalpies -779.678277 Eh
Sum of electronic and thermal Free Energies -779.738916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4407 6.9344 -0.5132 7.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8771 -100.0434 -99.7732 -14.9300 -0.0351 -1.6315

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