GENERAL INFO

Title: 000284025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11N3O
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: -435.972624920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5188 -0.7305 -0.5013 1.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9962 -53.2688 -57.1343 2.1041 3.2629 -3.5710

JOB |

Energies

Energy Value Units
SCF Done: -435.972605776 Eh
Zero-point correction 0.166781 Eh
Thermal correction to Energy 0.177138 Eh
Thermal correction to Enthalpy 0.178082 Eh
Thermal correction to Gibbs Free Energy 0.129885 Eh
Sum of electronic and zero-point Energies -435.805825 Eh
Sum of electronic and thermal Energies -435.795468 Eh
Sum of electronic and thermal Enthalpies -435.794524 Eh
Sum of electronic and thermal Free Energies -435.842721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4703 -0.9031 0.1330 1.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6267 -58.9917 -51.8230 3.4311 0.8587 -2.0997

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