GENERAL INFO

Title: 000176706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 2
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: -665.801222701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5737 -1.5840 1.5453 2.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6248 -85.3342 -85.4804 11.0370 -0.1793 -2.2594

JOB |

Energies

Energy Value Units
SCF Done: -665.801183245 Eh
Zero-point correction 0.235920 Eh
Thermal correction to Energy 0.252186 Eh
Thermal correction to Enthalpy 0.253130 Eh
Thermal correction to Gibbs Free Energy 0.191033 Eh
Sum of electronic and zero-point Energies -665.565264 Eh
Sum of electronic and thermal Energies -665.548997 Eh
Sum of electronic and thermal Enthalpies -665.548053 Eh
Sum of electronic and thermal Free Energies -665.610150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5823 -1.7286 1.3775 2.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7610 -84.7918 -85.9920 11.1277 0.8533 -2.1697

Report data Creative Commons License
This HTML file Creative Commons License