GENERAL INFO

Title: 000242823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2
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: -492.797236602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5422 2.1733 -0.0007 3.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4352 -58.3985 -57.3242 10.5894 -0.0131 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -492.797237893 Eh
Zero-point correction 0.140563 Eh
Thermal correction to Energy 0.149187 Eh
Thermal correction to Enthalpy 0.150131 Eh
Thermal correction to Gibbs Free Energy 0.106885 Eh
Sum of electronic and zero-point Energies -492.656675 Eh
Sum of electronic and thermal Energies -492.648051 Eh
Sum of electronic and thermal Enthalpies -492.647107 Eh
Sum of electronic and thermal Free Energies -492.690353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5238 -2.1946 -0.0004 3.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8376 -58.3998 -57.3242 10.3032 0.0012 -0.0015

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