GENERAL INFO

Title: 000242922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N2O
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: -380.743173504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6256 5.4992 -0.1975 6.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7181 -50.6981 -48.8972 6.8152 -0.2072 0.1786

JOB |

Energies

Energy Value Units
SCF Done: -380.743178822 Eh
Zero-point correction 0.147119 Eh
Thermal correction to Energy 0.156354 Eh
Thermal correction to Enthalpy 0.157298 Eh
Thermal correction to Gibbs Free Energy 0.112758 Eh
Sum of electronic and zero-point Energies -380.596059 Eh
Sum of electronic and thermal Energies -380.586825 Eh
Sum of electronic and thermal Enthalpies -380.585881 Eh
Sum of electronic and thermal Free Energies -380.630420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4747 5.5722 0.0034 6.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5195 -51.7229 -48.8875 6.9513 0.0003 0.0009

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