GENERAL INFO

Title: 000155594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95958
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: -571.252193546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.0187 0.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4049 -54.1556 -77.5094 6.8144 -0.0109 0.0245

JOB |

Energies

Energy Value Units
SCF Done: -571.252192300 Eh
Zero-point correction 0.193775 Eh
Thermal correction to Energy 0.207176 Eh
Thermal correction to Enthalpy 0.208120 Eh
Thermal correction to Gibbs Free Energy 0.155052 Eh
Sum of electronic and zero-point Energies -571.058417 Eh
Sum of electronic and thermal Energies -571.045016 Eh
Sum of electronic and thermal Enthalpies -571.044072 Eh
Sum of electronic and thermal Free Energies -571.097140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0187 0.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4932 -54.0671 -77.5094 -6.7992 0.0111 0.0244

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