GENERAL INFO

Title: 000193683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1138.71478435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0878 -3.9859 0.7596 6.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8249 -93.5647 -92.6045 -15.0338 5.0325 5.1339

JOB |

Energies

Energy Value Units
SCF Done: -1138.71471166 Eh
Zero-point correction 0.232904 Eh
Thermal correction to Energy 0.250897 Eh
Thermal correction to Enthalpy 0.251841 Eh
Thermal correction to Gibbs Free Energy 0.187548 Eh
Sum of electronic and zero-point Energies -1138.481808 Eh
Sum of electronic and thermal Energies -1138.463815 Eh
Sum of electronic and thermal Enthalpies -1138.462871 Eh
Sum of electronic and thermal Free Energies -1138.527164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1912 5.5034 -1.3757 6.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7629 -98.8589 -94.0832 10.0436 -5.3236 6.6489

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