GENERAL INFO

Title: 000288716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O2
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: -454.685327580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8632 -0.6189 -1.9562 2.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6725 -52.7088 -66.4191 2.1330 3.6690 3.2682

JOB |

Energies

Energy Value Units
SCF Done: -454.685320619 Eh
Zero-point correction 0.130534 Eh
Thermal correction to Energy 0.140950 Eh
Thermal correction to Enthalpy 0.141894 Eh
Thermal correction to Gibbs Free Energy 0.093918 Eh
Sum of electronic and zero-point Energies -454.554787 Eh
Sum of electronic and thermal Energies -454.544371 Eh
Sum of electronic and thermal Enthalpies -454.543426 Eh
Sum of electronic and thermal Free Energies -454.591402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7744 -1.6310 1.3693 2.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8332 -65.0231 -53.7946 7.1770 -0.1423 0.4646

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