GENERAL INFO

Title: 000080093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49890
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: -1308.61649164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5178 -1.8325 -0.2291 2.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1257 -85.9872 -86.4574 -9.6237 -1.3880 -10.4664

JOB |

Energies

Energy Value Units
SCF Done: -1308.61657082 Eh
Zero-point correction 0.162768 Eh
Thermal correction to Energy 0.179047 Eh
Thermal correction to Enthalpy 0.179992 Eh
Thermal correction to Gibbs Free Energy 0.119367 Eh
Sum of electronic and zero-point Energies -1308.453803 Eh
Sum of electronic and thermal Energies -1308.437523 Eh
Sum of electronic and thermal Enthalpies -1308.436579 Eh
Sum of electronic and thermal Free Energies -1308.497204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4876 1.8060 0.4909 2.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7408 -82.0822 -90.0531 9.5283 3.1095 -9.2130

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