GENERAL INFO

Title: 000284861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6NO7P
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: -1191.77534322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5796 -2.7136 -0.0002 4.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1164 -107.9143 -95.4352 -16.2295 0.0017 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1191.77534309 Eh
Zero-point correction 0.134447 Eh
Thermal correction to Energy 0.149802 Eh
Thermal correction to Enthalpy 0.150747 Eh
Thermal correction to Gibbs Free Energy 0.089850 Eh
Sum of electronic and zero-point Energies -1191.640896 Eh
Sum of electronic and thermal Energies -1191.625541 Eh
Sum of electronic and thermal Enthalpies -1191.624596 Eh
Sum of electronic and thermal Free Energies -1191.685493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5688 -2.7279 0.0002 4.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0604 -108.1292 -95.4352 17.0263 0.0018 -0.0013

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