GENERAL INFO

Title: 000288313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H9N3O
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: -358.732943923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1286 -1.6345 -3.5010 4.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5358 -45.0401 -48.7204 5.9711 3.8855 -4.9582

JOB |

Energies

Energy Value Units
SCF Done: -358.732941474 Eh
Zero-point correction 0.133864 Eh
Thermal correction to Energy 0.142457 Eh
Thermal correction to Enthalpy 0.143401 Eh
Thermal correction to Gibbs Free Energy 0.100626 Eh
Sum of electronic and zero-point Energies -358.599078 Eh
Sum of electronic and thermal Energies -358.590485 Eh
Sum of electronic and thermal Enthalpies -358.589540 Eh
Sum of electronic and thermal Free Energies -358.632315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8327 -3.0699 -0.7760 4.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2565 -45.4055 -42.3563 6.9902 -0.4213 -0.9831

Report data Creative Commons License
This HTML file Creative Commons License