GENERAL INFO

Title: 000099465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 8
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: -1246.67659906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0182 -1.1389 2.5166 7.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1534 -147.8746 -134.4880 11.0035 -25.2067 4.6561

JOB |

Energies

Energy Value Units
SCF Done: -1246.67654137 Eh
Zero-point correction 0.266824 Eh
Thermal correction to Energy 0.288736 Eh
Thermal correction to Enthalpy 0.289680 Eh
Thermal correction to Gibbs Free Energy 0.213360 Eh
Sum of electronic and zero-point Energies -1246.409718 Eh
Sum of electronic and thermal Energies -1246.387806 Eh
Sum of electronic and thermal Enthalpies -1246.386861 Eh
Sum of electronic and thermal Free Energies -1246.463182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9182 -2.5915 1.5213 7.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2201 -146.1938 -134.3189 23.4206 -11.5846 -6.3927

Report data Creative Commons License
This HTML file Creative Commons License