GENERAL INFO

Title: 000011700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 N 1 O 6 P 2
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: -1387.07779253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3500 0.0934 -5.3586 5.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0132 -100.3133 -95.4665 10.3431 0.1577 -0.3580

JOB |

Energies

Energy Value Units
SCF Done: -1387.07772935 Eh
Zero-point correction 0.218211 Eh
Thermal correction to Energy 0.238731 Eh
Thermal correction to Enthalpy 0.239676 Eh
Thermal correction to Gibbs Free Energy 0.166892 Eh
Sum of electronic and zero-point Energies -1386.859518 Eh
Sum of electronic and thermal Energies -1386.838998 Eh
Sum of electronic and thermal Enthalpies -1386.838054 Eh
Sum of electronic and thermal Free Energies -1386.910838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9081 5.3283 -1.4837 5.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8135 -96.3349 -100.6410 3.0642 9.8811 -0.3144

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