GENERAL INFO

Title: 000299081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O
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: -628.659393029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5322 5.2525 2.0732 5.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3867 -80.5910 -87.5958 17.9610 3.3094 -3.1899

JOB |

Energies

Energy Value Units
SCF Done: -628.659354683 Eh
Zero-point correction 0.239140 Eh
Thermal correction to Energy 0.253595 Eh
Thermal correction to Enthalpy 0.254539 Eh
Thermal correction to Gibbs Free Energy 0.196662 Eh
Sum of electronic and zero-point Energies -628.420214 Eh
Sum of electronic and thermal Energies -628.405760 Eh
Sum of electronic and thermal Enthalpies -628.404816 Eh
Sum of electronic and thermal Free Energies -628.462693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7967 5.3171 1.8061 5.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4355 -81.2965 -85.7538 18.1885 4.8665 -0.1198

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