GENERAL INFO

Title: 000073738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 1
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: -379.513940908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4800 0.0000 0.1522 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7240 -39.1421 -46.7775 -0.0007 2.5626 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -379.513949638 Eh
Zero-point correction 0.129776 Eh
Thermal correction to Energy 0.137199 Eh
Thermal correction to Enthalpy 0.138143 Eh
Thermal correction to Gibbs Free Energy 0.097799 Eh
Sum of electronic and zero-point Energies -379.384173 Eh
Sum of electronic and thermal Energies -379.376751 Eh
Sum of electronic and thermal Enthalpies -379.375807 Eh
Sum of electronic and thermal Free Energies -379.416151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4767 -0.0001 0.2166 3.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5735 -39.1420 -46.8874 -0.0004 -3.0872 0.0000

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