GENERAL INFO

Title: 000047637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5 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: -1191.62757914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3472 -4.7463 -4.0904 9.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8883 -156.3410 -136.4523 0.9543 9.5346 -3.3522

JOB |

Energies

Energy Value Units
SCF Done: -1191.62756326 Eh
Zero-point correction 0.298253 Eh
Thermal correction to Energy 0.318784 Eh
Thermal correction to Enthalpy 0.319728 Eh
Thermal correction to Gibbs Free Energy 0.247726 Eh
Sum of electronic and zero-point Energies -1191.329310 Eh
Sum of electronic and thermal Energies -1191.308780 Eh
Sum of electronic and thermal Enthalpies -1191.307835 Eh
Sum of electronic and thermal Free Energies -1191.379837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3071 -6.3002 -0.4136 9.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0392 -151.9754 -139.8255 6.0103 5.9340 9.0288

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