GENERAL INFO

Title: 000267109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O4
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: -1044.29762670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9811 7.9242 1.5209 10.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7272 -138.8625 -121.7272 0.9241 -19.2877 -2.5757

JOB |

Energies

Energy Value Units
SCF Done: -1044.29758069 Eh
Zero-point correction 0.280608 Eh
Thermal correction to Energy 0.300277 Eh
Thermal correction to Enthalpy 0.301222 Eh
Thermal correction to Gibbs Free Energy 0.231115 Eh
Sum of electronic and zero-point Energies -1044.016972 Eh
Sum of electronic and thermal Energies -1043.997303 Eh
Sum of electronic and thermal Enthalpies -1043.996359 Eh
Sum of electronic and thermal Free Energies -1044.066465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1293 7.6892 -2.0473 10.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2824 -137.8967 -124.0283 -2.9440 -19.8972 4.2224

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