GENERAL INFO

Title: 000002088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 13 N 1 O 7 P 2
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: -1423.01401454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5364 2.2623 -1.0779 2.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7799 -104.8788 -110.9884 -5.2356 0.5104 -2.0935

JOB |

Energies

Energy Value Units
SCF Done: -1423.01396254 Eh
Zero-point correction 0.194038 Eh
Thermal correction to Energy 0.212950 Eh
Thermal correction to Enthalpy 0.213894 Eh
Thermal correction to Gibbs Free Energy 0.147612 Eh
Sum of electronic and zero-point Energies -1422.819925 Eh
Sum of electronic and thermal Energies -1422.801013 Eh
Sum of electronic and thermal Enthalpies -1422.800068 Eh
Sum of electronic and thermal Free Energies -1422.866350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4991 -2.3595 0.8652 2.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8993 -104.3938 -110.9614 3.7010 -4.2769 -1.8949

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