GENERAL INFO

Title: 000233739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138522
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: -454.710603809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6238 -0.9154 1.5841 3.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5154 -54.1015 -53.3869 -17.7950 3.7461 0.6724

JOB |

Energies

Energy Value Units
SCF Done: -454.710624654 Eh
Zero-point correction 0.131900 Eh
Thermal correction to Energy 0.141991 Eh
Thermal correction to Enthalpy 0.142935 Eh
Thermal correction to Gibbs Free Energy 0.095239 Eh
Sum of electronic and zero-point Energies -454.578725 Eh
Sum of electronic and thermal Energies -454.568633 Eh
Sum of electronic and thermal Enthalpies -454.567689 Eh
Sum of electronic and thermal Free Energies -454.615386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6106 -1.5283 1.0402 3.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6292 -56.5262 -53.0223 -17.9360 -2.2620 -1.2446

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