GENERAL INFO

Title: 000268424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O5
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: -1043.47294817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9817 0.2758 -4.7467 7.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4675 -118.7948 -131.2572 -5.5378 -11.2418 5.1553

JOB |

Energies

Energy Value Units
SCF Done: -1043.47298046 Eh
Zero-point correction 0.277112 Eh
Thermal correction to Energy 0.295929 Eh
Thermal correction to Enthalpy 0.296873 Eh
Thermal correction to Gibbs Free Energy 0.229724 Eh
Sum of electronic and zero-point Energies -1043.195869 Eh
Sum of electronic and thermal Energies -1043.177051 Eh
Sum of electronic and thermal Enthalpies -1043.176107 Eh
Sum of electronic and thermal Free Energies -1043.243256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0311 -0.1554 -4.6896 7.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5109 -118.1460 -129.8659 -6.6672 -9.1746 3.7106

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