GENERAL INFO

Title: 000149405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84145
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: -1134.19081673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6438 -0.8579 -6.4423 7.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5232 -121.3922 -148.8942 24.6354 -1.6573 -2.3521

JOB |

Energies

Energy Value Units
SCF Done: -1134.19082692 Eh
Zero-point correction 0.247831 Eh
Thermal correction to Energy 0.268383 Eh
Thermal correction to Enthalpy 0.269327 Eh
Thermal correction to Gibbs Free Energy 0.196394 Eh
Sum of electronic and zero-point Energies -1133.942996 Eh
Sum of electronic and thermal Energies -1133.922444 Eh
Sum of electronic and thermal Enthalpies -1133.921500 Eh
Sum of electronic and thermal Free Energies -1133.994433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9368 6.1298 1.7396 7.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5659 -142.8115 -128.0094 -10.6310 27.2482 -2.9664

Report data Creative Commons License
This HTML file Creative Commons License