GENERAL INFO

Title: 000001019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 1 O 7 P 1
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: -1153.69225387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8255 7.4012 2.3894 7.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0590 -89.1326 -89.7196 5.9192 -2.7102 -6.3092

JOB |

Energies

Energy Value Units
SCF Done: -1153.69225462 Eh
Zero-point correction 0.128443 Eh
Thermal correction to Energy 0.143718 Eh
Thermal correction to Enthalpy 0.144662 Eh
Thermal correction to Gibbs Free Energy 0.083958 Eh
Sum of electronic and zero-point Energies -1153.563812 Eh
Sum of electronic and thermal Energies -1153.548537 Eh
Sum of electronic and thermal Enthalpies -1153.547592 Eh
Sum of electronic and thermal Free Energies -1153.608296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6942 7.5457 2.0025 7.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0037 -87.0208 -89.8414 8.9134 -3.9456 -5.2118

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