GENERAL INFO

Title: 000004577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 9 P 2
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: -1779.56977684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0556 3.8037 -0.0230 6.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8501 -140.0387 -131.5333 6.7504 2.8640 -16.2334

JOB |

Energies

Energy Value Units
SCF Done: -1779.56973441 Eh
Zero-point correction 0.221969 Eh
Thermal correction to Energy 0.243501 Eh
Thermal correction to Enthalpy 0.244445 Eh
Thermal correction to Gibbs Free Energy 0.170904 Eh
Sum of electronic and zero-point Energies -1779.347766 Eh
Sum of electronic and thermal Energies -1779.326233 Eh
Sum of electronic and thermal Enthalpies -1779.325289 Eh
Sum of electronic and thermal Free Energies -1779.398830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2658 -0.1494 3.5045 6.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1105 -142.2562 -131.4760 -3.8343 -3.9272 -18.0822

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