GENERAL INFO

Title: 000278440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N3O
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: -553.791388795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1742 -3.6793 -4.9753 6.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8502 -75.3080 -74.1621 6.0430 15.3224 0.1964

JOB |

Energies

Energy Value Units
SCF Done: -553.791372821 Eh
Zero-point correction 0.247995 Eh
Thermal correction to Energy 0.263396 Eh
Thermal correction to Enthalpy 0.264340 Eh
Thermal correction to Gibbs Free Energy 0.203701 Eh
Sum of electronic and zero-point Energies -553.543378 Eh
Sum of electronic and thermal Energies -553.527977 Eh
Sum of electronic and thermal Enthalpies -553.527033 Eh
Sum of electronic and thermal Free Energies -553.587671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0642 -3.8887 4.8160 6.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4494 -75.2046 -76.2391 -6.9158 14.9137 0.3485

Report data Creative Commons License
This HTML file Creative Commons License