GENERAL INFO

Title: 000297832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O6
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: -1236.43223729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3902 -2.2175 0.3972 7.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7700 -137.7403 -158.0291 -8.2064 -5.7270 1.2017

JOB |

Energies

Energy Value Units
SCF Done: -1236.43218850 Eh
Zero-point correction 0.362157 Eh
Thermal correction to Energy 0.388601 Eh
Thermal correction to Enthalpy 0.389545 Eh
Thermal correction to Gibbs Free Energy 0.298238 Eh
Sum of electronic and zero-point Energies -1236.070031 Eh
Sum of electronic and thermal Energies -1236.043588 Eh
Sum of electronic and thermal Enthalpies -1236.042644 Eh
Sum of electronic and thermal Free Energies -1236.133950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5975 1.4068 -0.0165 7.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9894 -140.9578 -156.0244 -0.0296 5.4636 5.9392

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