GENERAL INFO

Title: 000134739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 9 P 2
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: -2021.60709890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2635 -9.5048 5.1680 11.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1345 -159.8354 -162.7653 21.7016 -35.5825 33.2453

JOB |

Energies

Energy Value Units
SCF Done: -2021.60711865 Eh
Zero-point correction 0.284306 Eh
Thermal correction to Energy 0.309913 Eh
Thermal correction to Enthalpy 0.310858 Eh
Thermal correction to Gibbs Free Energy 0.227661 Eh
Sum of electronic and zero-point Energies -2021.322813 Eh
Sum of electronic and thermal Energies -2021.297205 Eh
Sum of electronic and thermal Enthalpies -2021.296261 Eh
Sum of electronic and thermal Free Energies -2021.379458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4274 3.4801 -8.6186 11.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9606 -127.5852 -173.2590 -8.6992 18.1326 1.9354

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