GENERAL INFO

Title: 000253263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158424
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: -856.245472411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2161 1.8115 1.5717 3.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1240 -104.1390 -105.2016 -7.4046 2.3862 4.5072

JOB |

Energies

Energy Value Units
SCF Done: -856.245466301 Eh
Zero-point correction 0.279164 Eh
Thermal correction to Energy 0.297680 Eh
Thermal correction to Enthalpy 0.298624 Eh
Thermal correction to Gibbs Free Energy 0.229600 Eh
Sum of electronic and zero-point Energies -855.966302 Eh
Sum of electronic and thermal Energies -855.947786 Eh
Sum of electronic and thermal Enthalpies -855.946842 Eh
Sum of electronic and thermal Free Energies -856.015867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3454 -2.0580 0.9621 3.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2737 -102.5992 -105.8364 -6.7899 -6.2016 -3.6703

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