GENERAL INFO

Title: 000251143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O
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: -379.544680769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4641 4.6817 0.1827 7.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2729 -48.1543 -46.6090 2.0926 0.5867 -0.1888

JOB |

Energies

Energy Value Units
SCF Done: -379.544671178 Eh
Zero-point correction 0.125709 Eh
Thermal correction to Energy 0.134366 Eh
Thermal correction to Enthalpy 0.135310 Eh
Thermal correction to Gibbs Free Energy 0.091959 Eh
Sum of electronic and zero-point Energies -379.418963 Eh
Sum of electronic and thermal Energies -379.410305 Eh
Sum of electronic and thermal Enthalpies -379.409361 Eh
Sum of electronic and thermal Free Energies -379.452712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4013 4.7707 0.0089 7.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8605 -48.5171 -46.5789 3.3711 0.0423 0.0141

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