GENERAL INFO

Title: 000171796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 1 O 7 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: -1271.41939914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4249 -3.6406 -3.7169 6.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6719 -102.7186 -112.0634 9.8374 -10.4519 -3.3812

JOB |

Energies

Energy Value Units
SCF Done: -1271.41942875 Eh
Zero-point correction 0.212150 Eh
Thermal correction to Energy 0.232287 Eh
Thermal correction to Enthalpy 0.233231 Eh
Thermal correction to Gibbs Free Energy 0.159617 Eh
Sum of electronic and zero-point Energies -1271.207279 Eh
Sum of electronic and thermal Energies -1271.187142 Eh
Sum of electronic and thermal Enthalpies -1271.186198 Eh
Sum of electronic and thermal Free Energies -1271.259811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5210 4.1805 2.9881 6.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0343 -103.6726 -110.8196 -8.9295 11.0254 -4.8227

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