GENERAL INFO

Title: 000124908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 O 9 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: -1532.37859429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5361 -4.9570 -0.3003 9.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2201 -103.5193 -130.8438 -25.3479 -7.4006 -5.7515

JOB |

Energies

Energy Value Units
SCF Done: -1532.37854093 Eh
Zero-point correction 0.255813 Eh
Thermal correction to Energy 0.278733 Eh
Thermal correction to Enthalpy 0.279677 Eh
Thermal correction to Gibbs Free Energy 0.201750 Eh
Sum of electronic and zero-point Energies -1532.122728 Eh
Sum of electronic and thermal Energies -1532.099808 Eh
Sum of electronic and thermal Enthalpies -1532.098864 Eh
Sum of electronic and thermal Free Energies -1532.176791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4275 4.9849 1.2019 9.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9261 -101.1680 -131.0516 22.5514 5.1058 -1.9315

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