GENERAL INFO

Title: 000259109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160472
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: -454.662343617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1558 -1.8591 -0.0099 2.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0287 -61.7167 -51.8794 -7.6251 -0.0234 -0.0510

JOB |

Energies

Energy Value Units
SCF Done: -454.662346206 Eh
Zero-point correction 0.130584 Eh
Thermal correction to Energy 0.139969 Eh
Thermal correction to Enthalpy 0.140914 Eh
Thermal correction to Gibbs Free Energy 0.095630 Eh
Sum of electronic and zero-point Energies -454.531762 Eh
Sum of electronic and thermal Energies -454.522377 Eh
Sum of electronic and thermal Enthalpies -454.521433 Eh
Sum of electronic and thermal Free Energies -454.566716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1180 -1.8822 0.0006 2.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9222 -62.2194 -51.8791 7.3214 0.0003 0.0011

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