GENERAL INFO

Title: 000216801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N3O4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1007.83618988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9328 -4.5209 3.2616 9.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4711 -84.0748 -118.0211 -23.2415 15.4529 -2.0572

JOB |

Energies

Energy Value Units
SCF Done: -1007.83615264 Eh
Zero-point correction 0.306457 Eh
Thermal correction to Energy 0.328237 Eh
Thermal correction to Enthalpy 0.329181 Eh
Thermal correction to Gibbs Free Energy 0.250930 Eh
Sum of electronic and zero-point Energies -1007.529696 Eh
Sum of electronic and thermal Energies -1007.507916 Eh
Sum of electronic and thermal Enthalpies -1007.506972 Eh
Sum of electronic and thermal Free Energies -1007.585223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0362 -4.4036 2.4258 9.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0777 -85.5959 -119.7563 -21.5281 5.7722 2.1164

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