GENERAL INFO

Title: 000014141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -778.708929988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5014 -1.1600 0.1672 1.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2793 -100.9681 -100.0088 11.6591 -5.4703 -0.1069

JOB |

Energies

Energy Value Units
SCF Done: -778.708924365 Eh
Zero-point correction 0.232620 Eh
Thermal correction to Energy 0.247883 Eh
Thermal correction to Enthalpy 0.248828 Eh
Thermal correction to Gibbs Free Energy 0.186428 Eh
Sum of electronic and zero-point Energies -778.476304 Eh
Sum of electronic and thermal Energies -778.461041 Eh
Sum of electronic and thermal Enthalpies -778.460097 Eh
Sum of electronic and thermal Free Energies -778.522496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4846 -1.1763 0.0824 1.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0336 -101.3275 -100.0067 11.7424 -4.6899 -0.1312

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