GENERAL INFO

Title: 000186865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 4 O 5
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: -788.425019469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8440 -1.0841 0.2516 2.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7978 -86.7070 -78.6818 -13.3741 -17.6920 -5.9557

JOB |

Energies

Energy Value Units
SCF Done: -788.425022750 Eh
Zero-point correction 0.134963 Eh
Thermal correction to Energy 0.147834 Eh
Thermal correction to Enthalpy 0.148779 Eh
Thermal correction to Gibbs Free Energy 0.094648 Eh
Sum of electronic and zero-point Energies -788.290060 Eh
Sum of electronic and thermal Energies -788.277188 Eh
Sum of electronic and thermal Enthalpies -788.276244 Eh
Sum of electronic and thermal Free Energies -788.330375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8851 -0.3665 0.9754 2.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1357 -82.8546 -75.9866 -20.3914 -3.3076 4.3489

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