GENERAL INFO

Title: 000193475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 1 O 7 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: -1118.14292051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4350 -1.0108 3.5011 5.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7572 -91.6435 -87.9490 2.2378 6.3431 -0.7461

JOB |

Energies

Energy Value Units
SCF Done: -1118.14290871 Eh
Zero-point correction 0.167614 Eh
Thermal correction to Energy 0.184293 Eh
Thermal correction to Enthalpy 0.185237 Eh
Thermal correction to Gibbs Free Energy 0.119906 Eh
Sum of electronic and zero-point Energies -1117.975295 Eh
Sum of electronic and thermal Energies -1117.958616 Eh
Sum of electronic and thermal Enthalpies -1117.957672 Eh
Sum of electronic and thermal Free Energies -1118.023003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4757 -1.0141 -3.4483 5.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5718 -90.5235 -88.8930 -4.6108 -2.6190 1.7143

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