GENERAL INFO

Title: 000160795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4 O 5
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: -1134.17536596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7506 -0.1077 -4.9350 4.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0563 -120.5208 -135.5761 19.5163 1.3876 -1.7179

JOB |

Energies

Energy Value Units
SCF Done: -1134.17535425 Eh
Zero-point correction 0.247898 Eh
Thermal correction to Energy 0.267395 Eh
Thermal correction to Enthalpy 0.268339 Eh
Thermal correction to Gibbs Free Energy 0.198328 Eh
Sum of electronic and zero-point Energies -1133.927456 Eh
Sum of electronic and thermal Energies -1133.907960 Eh
Sum of electronic and thermal Enthalpies -1133.907015 Eh
Sum of electronic and thermal Free Energies -1133.977026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6486 0.7866 4.8882 4.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9559 -122.3630 -133.7828 -21.1540 0.5570 -3.7658

Report data Creative Commons License
This HTML file Creative Commons License