GENERAL INFO

Title: 000225301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134735
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: -492.761205566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4609 -1.4157 -2.9968 5.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8007 -70.8060 -62.3131 -5.3929 -7.0607 3.8049

JOB |

Energies

Energy Value Units
SCF Done: -492.761189816 Eh
Zero-point correction 0.135668 Eh
Thermal correction to Energy 0.146594 Eh
Thermal correction to Enthalpy 0.147538 Eh
Thermal correction to Gibbs Free Energy 0.097153 Eh
Sum of electronic and zero-point Energies -492.625522 Eh
Sum of electronic and thermal Energies -492.614596 Eh
Sum of electronic and thermal Enthalpies -492.613651 Eh
Sum of electronic and thermal Free Energies -492.664037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0266 0.9551 -2.1690 5.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5627 -72.5420 -58.1243 -3.7608 11.0473 -1.6473

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