GENERAL INFO

Title: 000034669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 7 N 1 O 6 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: -1230.12419794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4835 1.6228 -3.2219 4.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7148 -79.6717 -75.5993 -1.6159 2.7979 0.3963

JOB |

Energies

Energy Value Units
SCF Done: -1230.12424457 Eh
Zero-point correction 0.106354 Eh
Thermal correction to Energy 0.119629 Eh
Thermal correction to Enthalpy 0.120573 Eh
Thermal correction to Gibbs Free Energy 0.067313 Eh
Sum of electronic and zero-point Energies -1230.017890 Eh
Sum of electronic and thermal Energies -1230.004616 Eh
Sum of electronic and thermal Enthalpies -1230.003672 Eh
Sum of electronic and thermal Free Energies -1230.056932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3422 3.6914 -0.2587 4.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5242 -76.3015 -77.9888 -2.1754 0.9375 -2.4153

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