GENERAL INFO

Title: 000006030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 2 O 9 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: -1477.13265779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6475 0.6617 4.3531 5.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4156 -148.5152 -133.7322 -7.3846 21.6100 -2.6475

JOB |

Energies

Energy Value Units
SCF Done: -1477.13263806 Eh
Zero-point correction 0.241078 Eh
Thermal correction to Energy 0.261961 Eh
Thermal correction to Enthalpy 0.262905 Eh
Thermal correction to Gibbs Free Energy 0.189922 Eh
Sum of electronic and zero-point Energies -1476.891560 Eh
Sum of electronic and thermal Energies -1476.870677 Eh
Sum of electronic and thermal Enthalpies -1476.869733 Eh
Sum of electronic and thermal Free Energies -1476.942716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4918 0.7117 4.4350 5.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9135 -149.4487 -133.4396 -6.9469 19.8730 -1.4172

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