GENERAL INFO

Title: 000208505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1005.79906850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6807 -1.1375 -0.6173 1.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6186 -80.7532 -87.7652 -7.7398 15.4942 9.3462

JOB |

Energies

Energy Value Units
SCF Done: -1005.79905698 Eh
Zero-point correction 0.164360 Eh
Thermal correction to Energy 0.179136 Eh
Thermal correction to Enthalpy 0.180081 Eh
Thermal correction to Gibbs Free Energy 0.120671 Eh
Sum of electronic and zero-point Energies -1005.634697 Eh
Sum of electronic and thermal Energies -1005.619921 Eh
Sum of electronic and thermal Enthalpies -1005.618976 Eh
Sum of electronic and thermal Free Energies -1005.678386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5879 -1.2305 -0.5271 1.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5938 -76.7986 -92.3218 -7.0185 14.9455 7.3336

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