GENERAL INFO

Title: 000193476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 5 O 6 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: -1453.19226630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9434 -7.8987 1.5337 8.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6526 -140.1518 -138.1449 15.2444 -11.7085 0.3728

JOB |

Energies

Energy Value Units
SCF Done: -1453.19227799 Eh
Zero-point correction 0.241481 Eh
Thermal correction to Energy 0.261430 Eh
Thermal correction to Enthalpy 0.262374 Eh
Thermal correction to Gibbs Free Energy 0.191499 Eh
Sum of electronic and zero-point Energies -1452.950797 Eh
Sum of electronic and thermal Energies -1452.930848 Eh
Sum of electronic and thermal Enthalpies -1452.929904 Eh
Sum of electronic and thermal Free Energies -1453.000779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0739 7.9513 0.6842 8.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6700 -140.5702 -137.6776 -20.7842 6.7606 -0.8601

Report data Creative Commons License
This HTML file Creative Commons License