GENERAL INFO

Title: 000206375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O3
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: -856.369882284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2841 0.7876 -2.2276 4.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5490 -103.9055 -104.8752 10.0421 -1.3898 -5.1438

JOB |

Energies

Energy Value Units
SCF Done: -856.369876881 Eh
Zero-point correction 0.284607 Eh
Thermal correction to Energy 0.302554 Eh
Thermal correction to Enthalpy 0.303498 Eh
Thermal correction to Gibbs Free Energy 0.238530 Eh
Sum of electronic and zero-point Energies -856.085270 Eh
Sum of electronic and thermal Energies -856.067323 Eh
Sum of electronic and thermal Enthalpies -856.066379 Eh
Sum of electronic and thermal Free Energies -856.131347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2562 -0.9441 -2.2199 4.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2769 -107.2944 -103.9776 10.3911 3.8068 4.6131

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