GENERAL INFO

Title: 000152745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 6
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: -1081.80139426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2324 2.7649 1.4251 3.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4184 -122.9149 -129.5637 25.2936 7.9825 1.0456

JOB |

Energies

Energy Value Units
SCF Done: -1081.80140438 Eh
Zero-point correction 0.297014 Eh
Thermal correction to Energy 0.317387 Eh
Thermal correction to Enthalpy 0.318331 Eh
Thermal correction to Gibbs Free Energy 0.246177 Eh
Sum of electronic and zero-point Energies -1081.504390 Eh
Sum of electronic and thermal Energies -1081.484018 Eh
Sum of electronic and thermal Enthalpies -1081.483073 Eh
Sum of electronic and thermal Free Energies -1081.555227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2730 2.7801 -1.3879 3.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0708 -121.9254 -129.5900 -25.0984 7.5468 -1.2116

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