GENERAL INFO

Title: 000293469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N3O
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: -552.547362922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5009 0.4576 -1.5472 1.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9334 -70.9163 -74.8298 -0.9947 3.6799 1.3701

JOB |

Energies

Energy Value Units
SCF Done: -552.547374317 Eh
Zero-point correction 0.231077 Eh
Thermal correction to Energy 0.242009 Eh
Thermal correction to Enthalpy 0.242953 Eh
Thermal correction to Gibbs Free Energy 0.192989 Eh
Sum of electronic and zero-point Energies -552.316298 Eh
Sum of electronic and thermal Energies -552.305365 Eh
Sum of electronic and thermal Enthalpies -552.304421 Eh
Sum of electronic and thermal Free Energies -552.354386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5677 -0.1923 -1.5796 1.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6870 -70.5733 -75.4666 -0.4051 -3.0285 -0.6615

Report data Creative Commons License
This HTML file Creative Commons License