GENERAL INFO

Title: 000155782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95828
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: -1044.12853883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2290 0.7076 -1.6880 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9064 -94.3368 -82.0463 10.2956 -7.4149 -7.9867

JOB |

Energies

Energy Value Units
SCF Done: -1044.12852566 Eh
Zero-point correction 0.184423 Eh
Thermal correction to Energy 0.201202 Eh
Thermal correction to Enthalpy 0.202146 Eh
Thermal correction to Gibbs Free Energy 0.137769 Eh
Sum of electronic and zero-point Energies -1043.944103 Eh
Sum of electronic and thermal Energies -1043.927324 Eh
Sum of electronic and thermal Enthalpies -1043.926380 Eh
Sum of electronic and thermal Free Energies -1043.990757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1280 -1.1007 -1.4747 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0569 -91.8746 -86.3328 9.1656 6.0946 9.4762

Report data Creative Commons License
This HTML file Creative Commons License