GENERAL INFO

Title: 000075002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1175.86578194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2716 0.2775 -1.4996 2.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8014 -133.5285 -153.4459 0.3563 11.2996 -2.5539

JOB |

Energies

Energy Value Units
SCF Done: -1175.86580545 Eh
Zero-point correction 0.312726 Eh
Thermal correction to Energy 0.333907 Eh
Thermal correction to Enthalpy 0.334851 Eh
Thermal correction to Gibbs Free Energy 0.260191 Eh
Sum of electronic and zero-point Energies -1175.553080 Eh
Sum of electronic and thermal Energies -1175.531899 Eh
Sum of electronic and thermal Enthalpies -1175.530955 Eh
Sum of electronic and thermal Free Energies -1175.605614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2772 0.5854 1.3998 2.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5334 -133.3892 -153.4581 2.2860 10.9637 -1.2748

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