GENERAL INFO

Title: 000156910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 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: -818.224301586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0282 -6.3724 -2.1110 6.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4296 -114.0962 -101.3396 -0.1807 5.6550 0.7315

JOB |

Energies

Energy Value Units
SCF Done: -818.224304127 Eh
Zero-point correction 0.274199 Eh
Thermal correction to Energy 0.292265 Eh
Thermal correction to Enthalpy 0.293210 Eh
Thermal correction to Gibbs Free Energy 0.227075 Eh
Sum of electronic and zero-point Energies -817.950105 Eh
Sum of electronic and thermal Energies -817.932039 Eh
Sum of electronic and thermal Enthalpies -817.931095 Eh
Sum of electronic and thermal Free Energies -817.997229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9427 6.3655 2.1711 6.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3366 -114.2775 -101.3462 -0.4844 -5.6843 0.6609

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