GENERAL INFO

Title: 000269530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12NO8P
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: -1384.61160109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6589 10.1548 -1.3179 10.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8856 -130.7861 -126.9565 0.7657 11.9421 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1384.61160142 Eh
Zero-point correction 0.223873 Eh
Thermal correction to Energy 0.243970 Eh
Thermal correction to Enthalpy 0.244914 Eh
Thermal correction to Gibbs Free Energy 0.172327 Eh
Sum of electronic and zero-point Energies -1384.387728 Eh
Sum of electronic and thermal Energies -1384.367631 Eh
Sum of electronic and thermal Enthalpies -1384.366687 Eh
Sum of electronic and thermal Free Energies -1384.439275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7318 9.9371 2.3603 10.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6861 -130.0235 -127.3950 -0.7347 11.8590 -0.6074

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