GENERAL INFO

Title: 000117790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 2
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: -779.961298758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5104 3.3302 2.5864 4.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9548 -73.6227 -104.1750 -13.3425 9.7689 6.5247

JOB |

Energies

Energy Value Units
SCF Done: -779.961297071 Eh
Zero-point correction 0.254586 Eh
Thermal correction to Energy 0.272448 Eh
Thermal correction to Enthalpy 0.273392 Eh
Thermal correction to Gibbs Free Energy 0.206761 Eh
Sum of electronic and zero-point Energies -779.706711 Eh
Sum of electronic and thermal Energies -779.688849 Eh
Sum of electronic and thermal Enthalpies -779.687905 Eh
Sum of electronic and thermal Free Energies -779.754536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5477 -3.5968 -2.1908 4.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6279 -73.1056 -105.2693 12.2645 -11.5608 3.2908

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