GENERAL INFO

Title: 000165610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103770
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: -571.326645210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2774 1.3360 -0.9615 4.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9200 -85.7360 -71.6029 2.9859 -1.8070 -0.2968

JOB |

Energies

Energy Value Units
SCF Done: -571.326640021 Eh
Zero-point correction 0.195392 Eh
Thermal correction to Energy 0.207689 Eh
Thermal correction to Enthalpy 0.208633 Eh
Thermal correction to Gibbs Free Energy 0.156462 Eh
Sum of electronic and zero-point Energies -571.131248 Eh
Sum of electronic and thermal Energies -571.118951 Eh
Sum of electronic and thermal Enthalpies -571.118007 Eh
Sum of electronic and thermal Free Energies -571.170178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2995 -1.2720 0.9497 4.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2219 -85.8762 -71.6503 -2.4855 1.7418 -0.2196

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