GENERAL INFO

Title: 000277527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N3O
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: -434.811658567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2258 5.9714 0.1036 6.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4375 -52.2710 -54.1771 -13.1269 -0.0357 -0.2626

JOB |

Energies

Energy Value Units
SCF Done: -434.811658713 Eh
Zero-point correction 0.143667 Eh
Thermal correction to Energy 0.153345 Eh
Thermal correction to Enthalpy 0.154289 Eh
Thermal correction to Gibbs Free Energy 0.107599 Eh
Sum of electronic and zero-point Energies -434.667992 Eh
Sum of electronic and thermal Energies -434.658314 Eh
Sum of electronic and thermal Enthalpies -434.657369 Eh
Sum of electronic and thermal Free Energies -434.704059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1490 6.0004 -0.0130 6.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0301 -53.5238 -54.1725 13.1167 -0.0139 -0.0114

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