GENERAL INFO

Title: 000084237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 6 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: -1392.08766681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8880 4.1629 -0.1340 7.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8129 -142.3043 -155.3908 -8.0009 -0.5922 2.7911

JOB |

Energies

Energy Value Units
SCF Done: -1392.08751841 Eh
Zero-point correction 0.265289 Eh
Thermal correction to Energy 0.290421 Eh
Thermal correction to Enthalpy 0.291365 Eh
Thermal correction to Gibbs Free Energy 0.208275 Eh
Sum of electronic and zero-point Energies -1391.822229 Eh
Sum of electronic and thermal Energies -1391.797098 Eh
Sum of electronic and thermal Enthalpies -1391.796154 Eh
Sum of electronic and thermal Free Energies -1391.879243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6774 -2.3319 -6.7924 7.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5163 -153.2649 -139.1086 -0.9948 6.3851 3.9312

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