GENERAL INFO

Title: 000281824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O6
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: -1235.08640532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2768 -4.5507 -1.1097 4.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8491 -174.7930 -131.3061 10.5543 -2.5766 -19.1221

JOB |

Energies

Energy Value Units
SCF Done: -1235.08636128 Eh
Zero-point correction 0.337890 Eh
Thermal correction to Energy 0.363002 Eh
Thermal correction to Enthalpy 0.363946 Eh
Thermal correction to Gibbs Free Energy 0.281021 Eh
Sum of electronic and zero-point Energies -1234.748471 Eh
Sum of electronic and thermal Energies -1234.723359 Eh
Sum of electronic and thermal Enthalpies -1234.722415 Eh
Sum of electronic and thermal Free Energies -1234.805341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8919 -2.6972 1.0731 4.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8077 -143.8470 -131.8489 -26.3806 10.4732 16.2293

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