GENERAL INFO

Title: 000222553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3O
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: -629.899782089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6075 6.1871 1.1738 6.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8201 -84.9805 -86.1555 17.7297 6.9622 1.4368

JOB |

Energies

Energy Value Units
SCF Done: -629.899824982 Eh
Zero-point correction 0.260218 Eh
Thermal correction to Energy 0.275893 Eh
Thermal correction to Enthalpy 0.276837 Eh
Thermal correction to Gibbs Free Energy 0.217051 Eh
Sum of electronic and zero-point Energies -629.639607 Eh
Sum of electronic and thermal Energies -629.623932 Eh
Sum of electronic and thermal Enthalpies -629.622988 Eh
Sum of electronic and thermal Free Energies -629.682774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9107 6.0049 1.3868 6.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5533 -83.0000 -86.9972 18.4604 6.7433 0.6155

Report data Creative Commons License
This HTML file Creative Commons License