GENERAL INFO

Title: 000298535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O9
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: -1461.85745228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7197 -0.3165 -2.2471 2.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2656 -174.1211 -162.1750 23.1070 -4.2237 -9.4221

JOB |

Energies

Energy Value Units
SCF Done: -1461.85734564 Eh
Zero-point correction 0.375799 Eh
Thermal correction to Energy 0.402824 Eh
Thermal correction to Enthalpy 0.403768 Eh
Thermal correction to Gibbs Free Energy 0.315786 Eh
Sum of electronic and zero-point Energies -1461.481547 Eh
Sum of electronic and thermal Energies -1461.454522 Eh
Sum of electronic and thermal Enthalpies -1461.453578 Eh
Sum of electronic and thermal Free Energies -1461.541560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6645 0.9629 -2.0988 2.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5504 -178.6439 -158.6342 20.6757 10.6029 5.3329

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