GENERAL INFO

Title: 000194944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 3
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: -1063.84047224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1441 -1.8620 -0.2114 7.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2137 -129.6099 -136.6748 13.5658 -3.0459 8.2931

JOB |

Energies

Energy Value Units
SCF Done: -1063.84049401 Eh
Zero-point correction 0.322508 Eh
Thermal correction to Energy 0.343645 Eh
Thermal correction to Enthalpy 0.344589 Eh
Thermal correction to Gibbs Free Energy 0.273364 Eh
Sum of electronic and zero-point Energies -1063.517986 Eh
Sum of electronic and thermal Energies -1063.496849 Eh
Sum of electronic and thermal Enthalpies -1063.495905 Eh
Sum of electronic and thermal Free Energies -1063.567130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1061 -2.0112 0.0984 7.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0564 -128.8037 -137.9135 -13.3790 -3.7794 -7.5788

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