GENERAL INFO

Title: 000189116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 1 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: -1042.98929667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6699 -1.7777 -0.1644 8.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5311 -80.5993 -86.5647 -3.5426 -6.1401 5.0267

JOB |

Energies

Energy Value Units
SCF Done: -1042.98929329 Eh
Zero-point correction 0.166474 Eh
Thermal correction to Energy 0.179830 Eh
Thermal correction to Enthalpy 0.180774 Eh
Thermal correction to Gibbs Free Energy 0.125881 Eh
Sum of electronic and zero-point Energies -1042.822819 Eh
Sum of electronic and thermal Energies -1042.809464 Eh
Sum of electronic and thermal Enthalpies -1042.808519 Eh
Sum of electronic and thermal Free Energies -1042.863412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6996 -1.2958 0.9936 8.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0982 -82.2609 -82.9978 -0.5042 -4.8259 6.0590

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