GENERAL INFO

Title: 000205578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O5
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: -1120.82095227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6899 6.2924 1.8133 6.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8634 -156.9292 -134.5391 -12.2698 -15.3221 4.8982

JOB |

Energies

Energy Value Units
SCF Done: -1120.82093497 Eh
Zero-point correction 0.309681 Eh
Thermal correction to Energy 0.331565 Eh
Thermal correction to Enthalpy 0.332509 Eh
Thermal correction to Gibbs Free Energy 0.259117 Eh
Sum of electronic and zero-point Energies -1120.511254 Eh
Sum of electronic and thermal Energies -1120.489370 Eh
Sum of electronic and thermal Enthalpies -1120.488426 Eh
Sum of electronic and thermal Free Energies -1120.561817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9551 -6.4041 1.1968 6.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1659 -155.9653 -136.5892 -11.7548 13.1412 -5.5578

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