GENERAL INFO

Title: 000164793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 2 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: -1099.43795918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1166 3.7203 -1.2571 6.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4338 -90.4795 -88.3984 -3.4347 2.1246 11.3405

JOB |

Energies

Energy Value Units
SCF Done: -1099.43799759 Eh
Zero-point correction 0.203847 Eh
Thermal correction to Energy 0.221856 Eh
Thermal correction to Enthalpy 0.222800 Eh
Thermal correction to Gibbs Free Energy 0.156360 Eh
Sum of electronic and zero-point Energies -1099.234151 Eh
Sum of electronic and thermal Energies -1099.216142 Eh
Sum of electronic and thermal Enthalpies -1099.215198 Eh
Sum of electronic and thermal Free Energies -1099.281637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2236 1.0743 1.3094 6.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8976 -88.1162 -87.8899 2.3216 6.1579 -9.2049

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