GENERAL INFO

Title: 000000154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 3 O 8 P 1
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: -1420.39327858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0722 -5.4994 1.4636 8.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4751 -132.5662 -129.6616 22.3401 8.2328 10.9046

JOB |

Energies

Energy Value Units
SCF Done: -1420.39324028 Eh
Zero-point correction 0.268867 Eh
Thermal correction to Energy 0.290478 Eh
Thermal correction to Enthalpy 0.291422 Eh
Thermal correction to Gibbs Free Energy 0.216650 Eh
Sum of electronic and zero-point Energies -1420.124373 Eh
Sum of electronic and thermal Energies -1420.102763 Eh
Sum of electronic and thermal Enthalpies -1420.101818 Eh
Sum of electronic and thermal Free Energies -1420.176590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1881 6.4811 0.5771 8.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2154 -137.4875 -129.0719 15.2042 -11.5020 -6.5018

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