GENERAL INFO

Title: 000057637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1460.86762138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1756 -0.3415 2.2964 8.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3689 -115.6881 -123.6335 -8.5321 -1.4848 -11.7875

JOB |

Energies

Energy Value Units
SCF Done: -1460.86760527 Eh
Zero-point correction 0.186526 Eh
Thermal correction to Energy 0.203562 Eh
Thermal correction to Enthalpy 0.204506 Eh
Thermal correction to Gibbs Free Energy 0.140407 Eh
Sum of electronic and zero-point Energies -1460.681079 Eh
Sum of electronic and thermal Energies -1460.664044 Eh
Sum of electronic and thermal Enthalpies -1460.663099 Eh
Sum of electronic and thermal Free Energies -1460.727198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3822 -0.9458 -1.0371 8.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8616 -121.8592 -114.9480 9.7348 -2.5665 -13.3177

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