GENERAL INFO

Title: 000108341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 N 8 O 10
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: -1341.91398643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0032 3.7036 3.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4238 -145.9295 -123.9534 3.9816 -0.0178 0.0241

JOB |

Energies

Energy Value Units
SCF Done: -1341.91390670 Eh
Zero-point correction 0.117541 Eh
Thermal correction to Energy 0.136826 Eh
Thermal correction to Enthalpy 0.137770 Eh
Thermal correction to Gibbs Free Energy 0.067516 Eh
Sum of electronic and zero-point Energies -1341.796366 Eh
Sum of electronic and thermal Energies -1341.777081 Eh
Sum of electronic and thermal Enthalpies -1341.776137 Eh
Sum of electronic and thermal Free Energies -1341.846391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0002 3.7034 3.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9444 -143.4103 -124.1788 1.7969 -0.0056 0.0010

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