GENERAL INFO

Title: 000259588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O7
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: -1170.43343399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8498 -1.4403 0.5967 6.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4545 -133.2698 -119.7709 16.0881 -8.3501 1.7513

JOB |

Energies

Energy Value Units
SCF Done: -1170.43342721 Eh
Zero-point correction 0.241949 Eh
Thermal correction to Energy 0.262916 Eh
Thermal correction to Enthalpy 0.263860 Eh
Thermal correction to Gibbs Free Energy 0.188109 Eh
Sum of electronic and zero-point Energies -1170.191478 Eh
Sum of electronic and thermal Energies -1170.170511 Eh
Sum of electronic and thermal Enthalpies -1170.169567 Eh
Sum of electronic and thermal Free Energies -1170.245318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8228 -1.6078 -0.4039 6.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3931 -124.2056 -128.7086 16.7154 9.5061 -1.7706

Report data Creative Commons License
This HTML file Creative Commons License