GENERAL INFO

Title: 000158532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 1 O 6 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: -1044.16735362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6483 3.9164 0.0488 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8316 -81.4371 -82.5555 -13.3445 4.3564 0.0914

JOB |

Energies

Energy Value Units
SCF Done: -1044.16737062 Eh
Zero-point correction 0.186300 Eh
Thermal correction to Energy 0.203066 Eh
Thermal correction to Enthalpy 0.204011 Eh
Thermal correction to Gibbs Free Energy 0.138943 Eh
Sum of electronic and zero-point Energies -1043.981071 Eh
Sum of electronic and thermal Energies -1043.964304 Eh
Sum of electronic and thermal Enthalpies -1043.963360 Eh
Sum of electronic and thermal Free Energies -1044.028428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5995 -3.8790 -0.5961 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4615 -81.3793 -82.5850 12.2354 -2.9122 0.4761

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