GENERAL INFO

Title: 000062361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 6 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: -1132.21833024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3613 1.5897 0.1932 3.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6330 -90.6953 -137.8370 17.0912 0.5393 -4.2785

JOB |

Energies

Energy Value Units
SCF Done: -1132.21839834 Eh
Zero-point correction 0.303901 Eh
Thermal correction to Energy 0.327371 Eh
Thermal correction to Enthalpy 0.328315 Eh
Thermal correction to Gibbs Free Energy 0.248787 Eh
Sum of electronic and zero-point Energies -1131.914497 Eh
Sum of electronic and thermal Energies -1131.891028 Eh
Sum of electronic and thermal Enthalpies -1131.890083 Eh
Sum of electronic and thermal Free Energies -1131.969612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4950 -2.7571 0.1960 3.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9811 -83.9790 -138.2159 -1.7289 -1.9972 1.4944

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