GENERAL INFO

Title: 000284451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8NO6P
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: -1117.79491675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3223 -1.6226 1.6929 3.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4262 -76.5659 -98.8108 -0.6107 7.6905 -7.5525

JOB |

Energies

Energy Value Units
SCF Done: -1117.79495357 Eh
Zero-point correction 0.153238 Eh
Thermal correction to Energy 0.168850 Eh
Thermal correction to Enthalpy 0.169794 Eh
Thermal correction to Gibbs Free Energy 0.109784 Eh
Sum of electronic and zero-point Energies -1117.641715 Eh
Sum of electronic and thermal Energies -1117.626104 Eh
Sum of electronic and thermal Enthalpies -1117.625160 Eh
Sum of electronic and thermal Free Energies -1117.685169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0602 2.2394 -1.2763 3.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7118 -74.4044 -101.4595 -4.2876 -6.5312 -3.1828

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