GENERAL INFO

Title: 000258806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160720
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: -379.533747223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1315 -2.0788 -0.0088 5.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2611 -45.6169 -46.5022 -9.7402 -0.0377 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -379.533748579 Eh
Zero-point correction 0.125417 Eh
Thermal correction to Energy 0.134904 Eh
Thermal correction to Enthalpy 0.135848 Eh
Thermal correction to Gibbs Free Energy 0.089725 Eh
Sum of electronic and zero-point Energies -379.408332 Eh
Sum of electronic and thermal Energies -379.398844 Eh
Sum of electronic and thermal Enthalpies -379.397900 Eh
Sum of electronic and thermal Free Energies -379.444024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0859 2.1881 0.0005 5.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8497 -46.2153 -46.5021 -10.6600 0.0041 0.0021

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