GENERAL INFO

Title: 000197244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1059.73123591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1531 3.5497 1.1868 5.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2923 -119.8211 -116.5440 -13.3988 1.4293 6.6258

JOB |

Energies

Energy Value Units
SCF Done: -1059.73121930 Eh
Zero-point correction 0.276317 Eh
Thermal correction to Energy 0.297793 Eh
Thermal correction to Enthalpy 0.298737 Eh
Thermal correction to Gibbs Free Energy 0.224214 Eh
Sum of electronic and zero-point Energies -1059.454902 Eh
Sum of electronic and thermal Energies -1059.433427 Eh
Sum of electronic and thermal Enthalpies -1059.432483 Eh
Sum of electronic and thermal Free Energies -1059.507005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2680 1.8463 0.3123 5.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1568 -129.7459 -115.2891 -10.4413 -1.8314 0.1414

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