GENERAL INFO

Title: 000126892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -929.741194953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1750 -1.6998 3.8423 4.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7133 -74.2600 -75.7825 -3.6015 -5.1492 6.2124

JOB |

Energies

Energy Value Units
SCF Done: -929.741192842 Eh
Zero-point correction 0.154094 Eh
Thermal correction to Energy 0.168240 Eh
Thermal correction to Enthalpy 0.169184 Eh
Thermal correction to Gibbs Free Energy 0.111338 Eh
Sum of electronic and zero-point Energies -929.587098 Eh
Sum of electronic and thermal Energies -929.572953 Eh
Sum of electronic and thermal Enthalpies -929.572009 Eh
Sum of electronic and thermal Free Energies -929.629855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0139 -4.1331 0.9605 4.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8470 -78.4933 -71.5421 -5.2726 -4.1124 6.2312

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