GENERAL INFO

Title: 000249107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153585
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: -629.918022891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6579 0.1312 -0.3962 0.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7429 -86.9710 -84.5484 18.7953 -3.0995 2.5506

JOB |

Energies

Energy Value Units
SCF Done: -629.917961572 Eh
Zero-point correction 0.264577 Eh
Thermal correction to Energy 0.279218 Eh
Thermal correction to Enthalpy 0.280162 Eh
Thermal correction to Gibbs Free Energy 0.221874 Eh
Sum of electronic and zero-point Energies -629.653384 Eh
Sum of electronic and thermal Energies -629.638744 Eh
Sum of electronic and thermal Enthalpies -629.637800 Eh
Sum of electronic and thermal Free Energies -629.696088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6701 -0.0759 0.3906 0.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8459 -89.8333 -84.6816 -19.9419 3.3282 3.0406

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