GENERAL INFO

Title: 000290477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O4
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: -1083.55515437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5426 -5.6118 2.3875 13.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5183 -118.1114 -138.2084 -17.6338 -1.9465 2.3392

JOB |

Energies

Energy Value Units
SCF Done: -1083.55512789 Eh
Zero-point correction 0.306984 Eh
Thermal correction to Energy 0.329131 Eh
Thermal correction to Enthalpy 0.330075 Eh
Thermal correction to Gibbs Free Energy 0.252851 Eh
Sum of electronic and zero-point Energies -1083.248144 Eh
Sum of electronic and thermal Energies -1083.225997 Eh
Sum of electronic and thermal Enthalpies -1083.225053 Eh
Sum of electronic and thermal Free Energies -1083.302277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4252 -6.1218 1.5548 13.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2886 -118.7247 -138.4746 -18.5714 -3.0400 2.9384

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