GENERAL INFO

Title: 000123874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -1045.32593417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2958 1.3838 -1.9271 4.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3625 -80.3374 -88.5059 -16.0421 7.2582 10.5114

JOB |

Energies

Energy Value Units
SCF Done: -1045.32594377 Eh
Zero-point correction 0.208616 Eh
Thermal correction to Energy 0.226623 Eh
Thermal correction to Enthalpy 0.227567 Eh
Thermal correction to Gibbs Free Energy 0.158986 Eh
Sum of electronic and zero-point Energies -1045.117328 Eh
Sum of electronic and thermal Energies -1045.099321 Eh
Sum of electronic and thermal Enthalpies -1045.098377 Eh
Sum of electronic and thermal Free Energies -1045.166958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4325 1.4079 1.6520 4.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6692 -87.1548 -84.2047 17.6398 3.6919 -11.3833

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