GENERAL INFO

Title: 000292944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H4N6O14
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: -1876.73797773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4858 -0.1030 1.2706 1.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9156 -196.4670 -203.5510 -8.4987 5.9446 -5.5925

JOB |

Energies

Energy Value Units
SCF Done: -1876.73803232 Eh
Zero-point correction 0.195143 Eh
Thermal correction to Energy 0.223986 Eh
Thermal correction to Enthalpy 0.224930 Eh
Thermal correction to Gibbs Free Energy 0.131708 Eh
Sum of electronic and zero-point Energies -1876.542889 Eh
Sum of electronic and thermal Energies -1876.514047 Eh
Sum of electronic and thermal Enthalpies -1876.513102 Eh
Sum of electronic and thermal Free Energies -1876.606324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4967 -0.2990 -1.2351 1.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8970 -194.8815 -205.1841 9.2847 4.6000 4.1594

Report data Creative Commons License
This HTML file Creative Commons License