GENERAL INFO

Title: 000252426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O4
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: -1138.99459069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2855 1.3237 1.3980 5.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6431 -135.8832 -134.4376 1.9761 20.7381 3.2268

JOB |

Energies

Energy Value Units
SCF Done: -1138.99453801 Eh
Zero-point correction 0.326278 Eh
Thermal correction to Energy 0.348697 Eh
Thermal correction to Enthalpy 0.349641 Eh
Thermal correction to Gibbs Free Energy 0.273117 Eh
Sum of electronic and zero-point Energies -1138.668260 Eh
Sum of electronic and thermal Energies -1138.645841 Eh
Sum of electronic and thermal Enthalpies -1138.644897 Eh
Sum of electronic and thermal Free Energies -1138.721421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1441 -0.8751 2.1016 5.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4872 -140.8994 -130.9761 -11.0822 -16.8627 -1.9616

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