GENERAL INFO

Title: 000122520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 11 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: -1308.61096894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1265 -0.4781 1.2076 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5458 -77.6479 -90.6406 6.3320 -0.2244 -7.4974

JOB |

Energies

Energy Value Units
SCF Done: -1308.61092235 Eh
Zero-point correction 0.161259 Eh
Thermal correction to Energy 0.178260 Eh
Thermal correction to Enthalpy 0.179204 Eh
Thermal correction to Gibbs Free Energy 0.116832 Eh
Sum of electronic and zero-point Energies -1308.449664 Eh
Sum of electronic and thermal Energies -1308.432663 Eh
Sum of electronic and thermal Enthalpies -1308.431718 Eh
Sum of electronic and thermal Free Energies -1308.494090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9810 0.9595 -1.1674 2.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0820 -77.3230 -92.3900 -7.6993 -0.6172 -5.1724

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