GENERAL INFO

Title: 000206691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O
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: -703.601647466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1682 -1.7553 -0.7806 3.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4451 -93.8135 -97.4650 0.1565 0.0925 3.0868

JOB |

Energies

Energy Value Units
SCF Done: -703.601632748 Eh
Zero-point correction 0.229156 Eh
Thermal correction to Energy 0.243928 Eh
Thermal correction to Enthalpy 0.244872 Eh
Thermal correction to Gibbs Free Energy 0.185650 Eh
Sum of electronic and zero-point Energies -703.372477 Eh
Sum of electronic and thermal Energies -703.357705 Eh
Sum of electronic and thermal Enthalpies -703.356760 Eh
Sum of electronic and thermal Free Energies -703.415982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2147 -1.8055 0.3708 3.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6781 -92.0315 -99.1980 -1.1726 -1.3736 -0.0403

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