GENERAL INFO

Title: 000012831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 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: -685.717817975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2477 1.6596 -0.7467 5.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0198 -101.8305 -80.6917 3.6959 -0.2025 1.9746

JOB |

Energies

Energy Value Units
SCF Done: -685.717824645 Eh
Zero-point correction 0.230027 Eh
Thermal correction to Energy 0.243254 Eh
Thermal correction to Enthalpy 0.244198 Eh
Thermal correction to Gibbs Free Energy 0.189164 Eh
Sum of electronic and zero-point Energies -685.487797 Eh
Sum of electronic and thermal Energies -685.474571 Eh
Sum of electronic and thermal Enthalpies -685.473626 Eh
Sum of electronic and thermal Free Energies -685.528660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4097 1.1921 0.4053 5.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5541 -101.0009 -80.6245 -5.4483 -0.2838 -1.3897

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