GENERAL INFO

Title: 000241511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O5
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: -1082.58466831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2360 2.0617 -0.5133 3.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8818 -157.7306 -132.0643 -0.9776 0.3921 3.4852

JOB |

Energies

Energy Value Units
SCF Done: -1082.58463737 Eh
Zero-point correction 0.302185 Eh
Thermal correction to Energy 0.322694 Eh
Thermal correction to Enthalpy 0.323638 Eh
Thermal correction to Gibbs Free Energy 0.251666 Eh
Sum of electronic and zero-point Energies -1082.282453 Eh
Sum of electronic and thermal Energies -1082.261943 Eh
Sum of electronic and thermal Enthalpies -1082.260999 Eh
Sum of electronic and thermal Free Energies -1082.332971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2896 1.9920 -0.4462 3.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3527 -157.9587 -131.7053 -2.7443 -0.3418 1.3257

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