GENERAL INFO

Title: 000192785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 3 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: -1496.52494413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8515 -4.6470 5.4183 7.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6927 -125.4530 -136.3151 29.9912 14.7885 -9.4719

JOB |

Energies

Energy Value Units
SCF Done: -1496.52491991 Eh
Zero-point correction 0.280921 Eh
Thermal correction to Energy 0.303033 Eh
Thermal correction to Enthalpy 0.303977 Eh
Thermal correction to Gibbs Free Energy 0.230105 Eh
Sum of electronic and zero-point Energies -1496.243999 Eh
Sum of electronic and thermal Energies -1496.221887 Eh
Sum of electronic and thermal Enthalpies -1496.220943 Eh
Sum of electronic and thermal Free Energies -1496.294815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0948 -4.2478 4.9268 7.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0744 -137.6057 -134.8336 37.1398 10.0822 -7.4026

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