GENERAL INFO

Title: 000231392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140122
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: -646.483155648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5239 -0.8306 0.0823 0.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9390 -86.1963 -74.2692 -0.5129 0.6672 2.1231

JOB |

Energies

Energy Value Units
SCF Done: -646.483145910 Eh
Zero-point correction 0.198876 Eh
Thermal correction to Energy 0.212267 Eh
Thermal correction to Enthalpy 0.213211 Eh
Thermal correction to Gibbs Free Energy 0.157920 Eh
Sum of electronic and zero-point Energies -646.284270 Eh
Sum of electronic and thermal Energies -646.270879 Eh
Sum of electronic and thermal Enthalpies -646.269935 Eh
Sum of electronic and thermal Free Energies -646.325226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5339 -0.8274 -0.0429 0.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6978 -86.5271 -74.2110 0.5967 1.6354 -0.7009

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