GENERAL INFO

Title: 000243055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148003
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: -434.877519587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6727 -0.1035 -0.7353 2.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1906 -57.1434 -53.6068 -13.3974 -2.0913 0.6938

JOB |

Energies

Energy Value Units
SCF Done: -434.877521106 Eh
Zero-point correction 0.146393 Eh
Thermal correction to Energy 0.155223 Eh
Thermal correction to Enthalpy 0.156167 Eh
Thermal correction to Gibbs Free Energy 0.113145 Eh
Sum of electronic and zero-point Energies -434.731128 Eh
Sum of electronic and thermal Energies -434.722298 Eh
Sum of electronic and thermal Enthalpies -434.721354 Eh
Sum of electronic and thermal Free Energies -434.764376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6583 -0.0687 -0.7894 2.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1829 -59.0799 -53.6071 -12.6064 1.7195 -1.0104

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