GENERAL INFO

Title: 000176212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 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: -1509.55378447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3761 -0.2029 -4.3902 5.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0835 -99.4374 -99.0549 -3.4064 12.3674 6.1092

JOB |

Energies

Energy Value Units
SCF Done: -1509.55379022 Eh
Zero-point correction 0.110345 Eh
Thermal correction to Energy 0.128112 Eh
Thermal correction to Enthalpy 0.129056 Eh
Thermal correction to Gibbs Free Energy 0.062615 Eh
Sum of electronic and zero-point Energies -1509.443446 Eh
Sum of electronic and thermal Energies -1509.425679 Eh
Sum of electronic and thermal Enthalpies -1509.424734 Eh
Sum of electronic and thermal Free Energies -1509.491175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4853 3.4792 2.5401 5.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9166 -90.4216 -105.8757 -6.8553 -9.9615 -0.6341

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