GENERAL INFO

Title: 000183571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 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: -571.265872564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6028 -0.7671 0.0012 2.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6432 -79.7945 -72.0770 -5.0941 -0.0048 0.0281

JOB |

Energies

Energy Value Units
SCF Done: -571.265870716 Eh
Zero-point correction 0.194553 Eh
Thermal correction to Energy 0.206161 Eh
Thermal correction to Enthalpy 0.207105 Eh
Thermal correction to Gibbs Free Energy 0.155487 Eh
Sum of electronic and zero-point Energies -571.071318 Eh
Sum of electronic and thermal Energies -571.059710 Eh
Sum of electronic and thermal Enthalpies -571.058765 Eh
Sum of electronic and thermal Free Energies -571.110384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6152 -0.7238 0.0028 2.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6164 -79.9645 -72.0768 4.6392 -0.0276 -0.0026

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