GENERAL INFO

Title: 000253279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158421
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: -1235.11827804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1947 -0.7917 -3.4435 5.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7496 -130.2368 -150.6964 -2.7795 2.4407 -4.6494

JOB |

Energies

Energy Value Units
SCF Done: -1235.11826461 Eh
Zero-point correction 0.338841 Eh
Thermal correction to Energy 0.363030 Eh
Thermal correction to Enthalpy 0.363975 Eh
Thermal correction to Gibbs Free Energy 0.285011 Eh
Sum of electronic and zero-point Energies -1234.779423 Eh
Sum of electronic and thermal Energies -1234.755234 Eh
Sum of electronic and thermal Enthalpies -1234.754290 Eh
Sum of electronic and thermal Free Energies -1234.833254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8446 -0.9806 3.7859 5.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9615 -130.7223 -149.4418 1.7316 5.0990 5.9767

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