GENERAL INFO

Title: 000125696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 9 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: -1724.30846104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8689 -4.0193 -2.9143 5.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9420 -134.8000 -130.1948 -12.6031 19.1101 -15.7110

JOB |

Energies

Energy Value Units
SCF Done: -1724.30842760 Eh
Zero-point correction 0.200885 Eh
Thermal correction to Energy 0.224498 Eh
Thermal correction to Enthalpy 0.225442 Eh
Thermal correction to Gibbs Free Energy 0.145443 Eh
Sum of electronic and zero-point Energies -1724.107543 Eh
Sum of electronic and thermal Energies -1724.083930 Eh
Sum of electronic and thermal Enthalpies -1724.082986 Eh
Sum of electronic and thermal Free Energies -1724.162985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8624 -4.1664 -2.7018 5.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8936 -136.3400 -129.6575 -13.2577 18.4874 -14.2686

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