GENERAL INFO

Title: 000164065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 1 O 5 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: -967.813939241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8607 -0.0054 1.2684 1.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7080 -65.2305 -87.8048 -0.9171 6.0326 1.0280

JOB |

Energies

Energy Value Units
SCF Done: -967.813938548 Eh
Zero-point correction 0.158927 Eh
Thermal correction to Energy 0.174101 Eh
Thermal correction to Enthalpy 0.175045 Eh
Thermal correction to Gibbs Free Energy 0.114240 Eh
Sum of electronic and zero-point Energies -967.655012 Eh
Sum of electronic and thermal Energies -967.639838 Eh
Sum of electronic and thermal Enthalpies -967.638893 Eh
Sum of electronic and thermal Free Energies -967.699699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8930 -0.1881 -1.2316 1.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8896 -65.3683 -88.0539 0.6057 -5.6239 -1.8288

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