GENERAL INFO

Title: 000154501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 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: -849.760866348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0118 -0.4082 0.5839 1.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9746 -85.9693 -90.0682 6.4679 -3.8557 -6.3309

JOB |

Energies

Energy Value Units
SCF Done: -849.760870442 Eh
Zero-point correction 0.190609 Eh
Thermal correction to Energy 0.206910 Eh
Thermal correction to Enthalpy 0.207854 Eh
Thermal correction to Gibbs Free Energy 0.145195 Eh
Sum of electronic and zero-point Energies -849.570261 Eh
Sum of electronic and thermal Energies -849.553960 Eh
Sum of electronic and thermal Enthalpies -849.553016 Eh
Sum of electronic and thermal Free Energies -849.615675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0049 0.6897 0.2118 1.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4361 -81.1664 -94.6548 7.1756 -0.7116 -0.1725

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