GENERAL INFO

Title: 000271435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172054
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: -571.256974940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0343 -0.1857 1.5970 1.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6456 -74.4953 -71.3601 -5.8708 2.0048 -2.6119

JOB |

Energies

Energy Value Units
SCF Done: -571.256967400 Eh
Zero-point correction 0.194290 Eh
Thermal correction to Energy 0.206691 Eh
Thermal correction to Enthalpy 0.207635 Eh
Thermal correction to Gibbs Free Energy 0.152649 Eh
Sum of electronic and zero-point Energies -571.062677 Eh
Sum of electronic and thermal Energies -571.050276 Eh
Sum of electronic and thermal Enthalpies -571.049332 Eh
Sum of electronic and thermal Free Energies -571.104318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0282 0.7390 1.4322 1.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9600 -72.4761 -73.7939 -6.0772 -0.4000 3.0372

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