GENERAL INFO

Title: 000002294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 3
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: -646.484425159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0427 0.3978 -0.9030 1.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0793 -84.3780 -75.8993 0.2702 -0.7274 -5.1860

JOB |

Energies

Energy Value Units
SCF Done: -646.484390064 Eh
Zero-point correction 0.199513 Eh
Thermal correction to Energy 0.212733 Eh
Thermal correction to Enthalpy 0.213677 Eh
Thermal correction to Gibbs Free Energy 0.159677 Eh
Sum of electronic and zero-point Energies -646.284877 Eh
Sum of electronic and thermal Energies -646.271657 Eh
Sum of electronic and thermal Enthalpies -646.270713 Eh
Sum of electronic and thermal Free Energies -646.324713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1615 -0.3279 -0.7777 1.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8173 -84.0965 -76.5814 0.8920 2.0207 5.2919

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