GENERAL INFO

Title: 000272818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170979
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: -1236.43216401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5748 2.1781 -0.8703 4.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3798 -137.0285 -146.2546 7.9086 -2.4797 1.9349

JOB |

Energies

Energy Value Units
SCF Done: -1236.43205715 Eh
Zero-point correction 0.363505 Eh
Thermal correction to Energy 0.387535 Eh
Thermal correction to Enthalpy 0.388479 Eh
Thermal correction to Gibbs Free Energy 0.305749 Eh
Sum of electronic and zero-point Energies -1236.068552 Eh
Sum of electronic and thermal Energies -1236.044522 Eh
Sum of electronic and thermal Enthalpies -1236.043578 Eh
Sum of electronic and thermal Free Energies -1236.126308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4452 -2.5169 0.2732 4.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0575 -139.3152 -145.0341 -9.5248 0.2260 3.8052

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