GENERAL INFO

Title: 000185939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110781
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: -1118.15859825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6277 2.6046 -1.7245 4.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6620 -82.8657 -91.7294 2.3089 1.5818 3.5539

JOB |

Energies

Energy Value Units
SCF Done: -1118.15867019 Eh
Zero-point correction 0.169907 Eh
Thermal correction to Energy 0.185648 Eh
Thermal correction to Enthalpy 0.186592 Eh
Thermal correction to Gibbs Free Energy 0.125877 Eh
Sum of electronic and zero-point Energies -1117.988763 Eh
Sum of electronic and thermal Energies -1117.973022 Eh
Sum of electronic and thermal Enthalpies -1117.972078 Eh
Sum of electronic and thermal Free Energies -1118.032793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6028 4.0778 -1.9290 4.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7301 -84.2687 -91.3738 -4.2681 -2.9733 2.0362

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