GENERAL INFO

Title: 000170693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102264
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: -646.480285055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2583 -0.0357 0.2145 1.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7716 -87.4061 -79.7037 0.1877 5.6336 0.4571

JOB |

Energies

Energy Value Units
SCF Done: -646.480237247 Eh
Zero-point correction 0.200142 Eh
Thermal correction to Energy 0.212925 Eh
Thermal correction to Enthalpy 0.213869 Eh
Thermal correction to Gibbs Free Energy 0.160841 Eh
Sum of electronic and zero-point Energies -646.280095 Eh
Sum of electronic and thermal Energies -646.267312 Eh
Sum of electronic and thermal Enthalpies -646.266368 Eh
Sum of electronic and thermal Free Energies -646.319396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2601 -0.0030 0.2060 1.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8448 -87.4396 -79.7190 0.0081 -5.6307 -0.0045

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