GENERAL INFO

Title: 000093023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 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: -1529.50621210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8233 -6.9312 -5.0539 12.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9749 -131.0194 -134.0769 -9.7216 -25.9383 5.9546

JOB |

Energies

Energy Value Units
SCF Done: -1529.50620187 Eh
Zero-point correction 0.263675 Eh
Thermal correction to Energy 0.287203 Eh
Thermal correction to Enthalpy 0.288147 Eh
Thermal correction to Gibbs Free Energy 0.207869 Eh
Sum of electronic and zero-point Energies -1529.242527 Eh
Sum of electronic and thermal Energies -1529.218999 Eh
Sum of electronic and thermal Enthalpies -1529.218055 Eh
Sum of electronic and thermal Free Energies -1529.298333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8201 -5.7541 -4.6789 12.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1462 -129.1914 -134.0549 -5.9682 -25.8915 9.0953

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