GENERAL INFO

Title: 000299080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188340
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: -629.869132509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2874 -6.0949 0.4631 6.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5807 -84.6973 -86.2763 17.8657 0.1002 -0.1995

JOB |

Energies

Energy Value Units
SCF Done: -629.869154369 Eh
Zero-point correction 0.262566 Eh
Thermal correction to Energy 0.277252 Eh
Thermal correction to Enthalpy 0.278196 Eh
Thermal correction to Gibbs Free Energy 0.220526 Eh
Sum of electronic and zero-point Energies -629.606589 Eh
Sum of electronic and thermal Energies -629.591903 Eh
Sum of electronic and thermal Enthalpies -629.590959 Eh
Sum of electronic and thermal Free Energies -629.648629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4931 6.0439 -0.5087 6.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9892 -83.7065 -86.2621 -18.2755 -0.5959 0.7573

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