GENERAL INFO

Title: 000291821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O7
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: -1131.11920253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8934 -0.6386 0.6093 3.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6935 -133.2983 -118.6629 5.9905 -3.4023 2.3822

JOB |

Energies

Energy Value Units
SCF Done: -1131.11920614 Eh
Zero-point correction 0.210982 Eh
Thermal correction to Energy 0.230688 Eh
Thermal correction to Enthalpy 0.231632 Eh
Thermal correction to Gibbs Free Energy 0.160676 Eh
Sum of electronic and zero-point Energies -1130.908224 Eh
Sum of electronic and thermal Energies -1130.888518 Eh
Sum of electronic and thermal Enthalpies -1130.887574 Eh
Sum of electronic and thermal Free Energies -1130.958530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9097 0.5575 0.5852 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4774 -133.3014 -118.8766 6.1228 4.1385 -2.9870

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