GENERAL INFO

Title: 000148298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 6
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: -1017.88095547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6178 3.7481 -0.8684 9.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2836 -117.4866 -116.3028 16.1038 -2.1021 -0.9455

JOB |

Energies

Energy Value Units
SCF Done: -1017.88095062 Eh
Zero-point correction 0.201172 Eh
Thermal correction to Energy 0.219381 Eh
Thermal correction to Enthalpy 0.220326 Eh
Thermal correction to Gibbs Free Energy 0.152843 Eh
Sum of electronic and zero-point Energies -1017.679778 Eh
Sum of electronic and thermal Energies -1017.661569 Eh
Sum of electronic and thermal Enthalpies -1017.660625 Eh
Sum of electronic and thermal Free Energies -1017.728108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7045 -3.4847 -1.0712 9.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0859 -118.2300 -116.2259 15.2904 3.5736 0.5343

Report data Creative Commons License
This HTML file Creative Commons License