GENERAL INFO

Title: 000134738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 1 O 5 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: -1007.06107835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8611 1.0822 -0.2541 3.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7151 -80.8451 -81.0931 -15.8177 -7.7674 -6.1569

JOB |

Energies

Energy Value Units
SCF Done: -1007.06102824 Eh
Zero-point correction 0.186947 Eh
Thermal correction to Energy 0.204028 Eh
Thermal correction to Enthalpy 0.204972 Eh
Thermal correction to Gibbs Free Energy 0.139571 Eh
Sum of electronic and zero-point Energies -1006.874081 Eh
Sum of electronic and thermal Energies -1006.857000 Eh
Sum of electronic and thermal Enthalpies -1006.856056 Eh
Sum of electronic and thermal Free Energies -1006.921457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9121 0.9256 -0.2827 3.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0953 -83.7973 -76.7698 18.1992 -3.7091 1.3705

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