GENERAL INFO

Title: 000240882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148311
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: -434.868752857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0896 6.4504 -0.2539 7.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4788 -59.3213 -54.0878 -4.8194 -0.4538 -0.3365

JOB |

Energies

Energy Value Units
SCF Done: -434.868747855 Eh
Zero-point correction 0.146334 Eh
Thermal correction to Energy 0.155213 Eh
Thermal correction to Enthalpy 0.156157 Eh
Thermal correction to Gibbs Free Energy 0.112783 Eh
Sum of electronic and zero-point Energies -434.722414 Eh
Sum of electronic and thermal Energies -434.713535 Eh
Sum of electronic and thermal Enthalpies -434.712591 Eh
Sum of electronic and thermal Free Energies -434.755965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0167 -6.5007 -0.0614 7.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3231 -60.3140 -54.1388 4.8203 0.5930 -0.7046

Report data Creative Commons License
This HTML file Creative Commons License