GENERAL INFO

Title: 000299369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O
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: -379.563376600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0380 0.8170 3.6104 4.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4362 -46.2529 -48.5938 -10.0511 4.9119 -0.6205

JOB |

Energies

Energy Value Units
SCF Done: -379.563396715 Eh
Zero-point correction 0.126273 Eh
Thermal correction to Energy 0.135636 Eh
Thermal correction to Enthalpy 0.136580 Eh
Thermal correction to Gibbs Free Energy 0.090936 Eh
Sum of electronic and zero-point Energies -379.437124 Eh
Sum of electronic and thermal Energies -379.427761 Eh
Sum of electronic and thermal Enthalpies -379.426817 Eh
Sum of electronic and thermal Free Energies -379.472461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7362 1.3699 -3.6001 4.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3738 -49.9649 -48.5025 11.3120 5.0145 0.1194

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