GENERAL INFO

Title: 000193315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 2 O 8 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: -1400.77358748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3856 2.4817 2.5477 7.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9768 -122.5656 -132.1629 1.4023 0.0410 -16.0312

JOB |

Energies

Energy Value Units
SCF Done: -1400.77346819 Eh
Zero-point correction 0.216198 Eh
Thermal correction to Energy 0.235005 Eh
Thermal correction to Enthalpy 0.235949 Eh
Thermal correction to Gibbs Free Energy 0.168152 Eh
Sum of electronic and zero-point Energies -1400.557270 Eh
Sum of electronic and thermal Energies -1400.538463 Eh
Sum of electronic and thermal Enthalpies -1400.537519 Eh
Sum of electronic and thermal Free Energies -1400.605317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5394 -2.8249 1.6394 7.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3616 -135.0668 -118.9930 0.3551 -1.6708 14.3126

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