GENERAL INFO

Title: 000241420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O3
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: -646.413579245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5751 4.7785 -1.9919 6.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4876 -83.6375 -74.5836 -2.4420 -0.5354 1.0070

JOB |

Energies

Energy Value Units
SCF Done: -646.413663779 Eh
Zero-point correction 0.201937 Eh
Thermal correction to Energy 0.213251 Eh
Thermal correction to Enthalpy 0.214195 Eh
Thermal correction to Gibbs Free Energy 0.165253 Eh
Sum of electronic and zero-point Energies -646.211727 Eh
Sum of electronic and thermal Energies -646.200413 Eh
Sum of electronic and thermal Enthalpies -646.199469 Eh
Sum of electronic and thermal Free Energies -646.248411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8672 -4.6588 1.7103 6.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8573 -83.5972 -74.2058 2.0400 0.1360 0.4450

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