GENERAL INFO

Title: 000283969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177860
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: -434.858808313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1873 2.0904 0.0036 3.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5341 -48.7703 -53.9191 -15.6427 -0.0012 0.0252

JOB |

Energies

Energy Value Units
SCF Done: -434.858790693 Eh
Zero-point correction 0.142722 Eh
Thermal correction to Energy 0.153310 Eh
Thermal correction to Enthalpy 0.154254 Eh
Thermal correction to Gibbs Free Energy 0.107442 Eh
Sum of electronic and zero-point Energies -434.716068 Eh
Sum of electronic and thermal Energies -434.705481 Eh
Sum of electronic and thermal Enthalpies -434.704537 Eh
Sum of electronic and thermal Free Energies -434.751348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3853 -1.8604 -0.0011 3.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7511 -51.9067 -53.9189 -16.6969 0.0020 0.0006

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