GENERAL INFO

Title: 000269667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O3
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: -931.289807342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5173 1.9345 0.9571 3.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8836 -118.4505 -121.1399 -11.2536 6.5250 -3.3170

JOB |

Energies

Energy Value Units
SCF Done: -931.289811819 Eh
Zero-point correction 0.270775 Eh
Thermal correction to Energy 0.289902 Eh
Thermal correction to Enthalpy 0.290847 Eh
Thermal correction to Gibbs Free Energy 0.220523 Eh
Sum of electronic and zero-point Energies -931.019037 Eh
Sum of electronic and thermal Energies -930.999909 Eh
Sum of electronic and thermal Enthalpies -930.998965 Eh
Sum of electronic and thermal Free Energies -931.069288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5529 1.8853 -0.9613 3.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0722 -118.7730 -121.0372 11.0722 6.5783 3.3036

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