GENERAL INFO

Title: 000234309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136022
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: -434.821620568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3640 -4.5630 0.7353 4.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6685 -57.3877 -54.1214 -11.2972 3.4438 -0.0565

JOB |

Energies

Energy Value Units
SCF Done: -434.821626166 Eh
Zero-point correction 0.143802 Eh
Thermal correction to Energy 0.153342 Eh
Thermal correction to Enthalpy 0.154286 Eh
Thermal correction to Gibbs Free Energy 0.108770 Eh
Sum of electronic and zero-point Energies -434.677824 Eh
Sum of electronic and thermal Energies -434.668284 Eh
Sum of electronic and thermal Enthalpies -434.667340 Eh
Sum of electronic and thermal Free Energies -434.712857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3223 -4.5570 0.7901 4.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5323 -57.6521 -54.6106 12.0648 -0.3967 1.4779

Report data Creative Commons License
This HTML file Creative Commons License