GENERAL INFO

Title: 000234091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138255
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: -571.297079148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7149 -0.3577 -1.5332 3.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6193 -86.2055 -67.2418 -6.8280 -0.6639 -1.1942

JOB |

Energies

Energy Value Units
SCF Done: -571.297093736 Eh
Zero-point correction 0.193812 Eh
Thermal correction to Energy 0.206321 Eh
Thermal correction to Enthalpy 0.207266 Eh
Thermal correction to Gibbs Free Energy 0.154473 Eh
Sum of electronic and zero-point Energies -571.103282 Eh
Sum of electronic and thermal Energies -571.090772 Eh
Sum of electronic and thermal Enthalpies -571.089828 Eh
Sum of electronic and thermal Free Energies -571.142621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7187 -0.2490 1.5481 3.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8721 -85.9848 -67.5497 6.7436 -0.9977 2.4621

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