GENERAL INFO

Title: 000017651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 4
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: -1138.81893891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2758 1.8868 0.7470 12.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6249 -139.7960 -141.5553 -2.3424 3.8137 7.3160

JOB |

Energies

Energy Value Units
SCF Done: -1138.81893647 Eh
Zero-point correction 0.324481 Eh
Thermal correction to Energy 0.347519 Eh
Thermal correction to Enthalpy 0.348463 Eh
Thermal correction to Gibbs Free Energy 0.268658 Eh
Sum of electronic and zero-point Energies -1138.494455 Eh
Sum of electronic and thermal Energies -1138.471417 Eh
Sum of electronic and thermal Enthalpies -1138.470473 Eh
Sum of electronic and thermal Free Energies -1138.550278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2666 1.9144 0.8290 12.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3637 -139.6082 -141.6425 -2.7484 3.5512 7.3168

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