GENERAL INFO

Title: 000124992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1176.79639646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7182 -5.6288 -4.5868 8.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0084 -102.2240 -107.7355 -8.9173 -3.8923 2.2140

JOB |

Energies

Energy Value Units
SCF Done: -1176.79638872 Eh
Zero-point correction 0.238729 Eh
Thermal correction to Energy 0.257297 Eh
Thermal correction to Enthalpy 0.258241 Eh
Thermal correction to Gibbs Free Energy 0.190931 Eh
Sum of electronic and zero-point Energies -1176.557659 Eh
Sum of electronic and thermal Energies -1176.539092 Eh
Sum of electronic and thermal Enthalpies -1176.538148 Eh
Sum of electronic and thermal Free Energies -1176.605458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0423 5.8646 -3.9769 8.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9820 -98.5529 -107.9751 -6.5116 1.9484 -3.2267

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