GENERAL INFO

Title: 000128523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 7 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: -1575.23530000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8332 -5.0540 -1.7345 6.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4174 -125.2865 -132.6235 -12.2498 3.3012 0.7817

JOB |

Energies

Energy Value Units
SCF Done: -1575.23532999 Eh
Zero-point correction 0.217269 Eh
Thermal correction to Energy 0.237988 Eh
Thermal correction to Enthalpy 0.238933 Eh
Thermal correction to Gibbs Free Energy 0.165983 Eh
Sum of electronic and zero-point Energies -1575.018061 Eh
Sum of electronic and thermal Energies -1574.997342 Eh
Sum of electronic and thermal Enthalpies -1574.996397 Eh
Sum of electronic and thermal Free Energies -1575.069347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5933 5.3821 -1.1702 6.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8763 -126.0290 -133.1514 -13.0282 -1.7010 -1.2182

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