GENERAL INFO

Title: 000250186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2
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: -571.325435546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3966 0.6249 0.0004 4.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3319 -85.8935 -71.8917 -0.9481 -0.0059 -0.0357

JOB |

Energies

Energy Value Units
SCF Done: -571.325438587 Eh
Zero-point correction 0.194848 Eh
Thermal correction to Energy 0.207114 Eh
Thermal correction to Enthalpy 0.208058 Eh
Thermal correction to Gibbs Free Energy 0.156940 Eh
Sum of electronic and zero-point Energies -571.130590 Eh
Sum of electronic and thermal Energies -571.118325 Eh
Sum of electronic and thermal Enthalpies -571.117381 Eh
Sum of electronic and thermal Free Energies -571.168499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3993 0.6060 0.0004 4.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9618 -85.8700 -71.8917 -1.0084 0.0007 0.0032

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