GENERAL INFO

Title: 000001463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 O 5 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: -1379.24970446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8509 0.6239 1.2920 1.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3614 -132.4604 -126.4048 6.1392 8.4395 -6.1218

JOB |

Energies

Energy Value Units
SCF Done: -1379.24960821 Eh
Zero-point correction 0.257079 Eh
Thermal correction to Energy 0.277768 Eh
Thermal correction to Enthalpy 0.278713 Eh
Thermal correction to Gibbs Free Energy 0.203885 Eh
Sum of electronic and zero-point Energies -1378.992529 Eh
Sum of electronic and thermal Energies -1378.971840 Eh
Sum of electronic and thermal Enthalpies -1378.970896 Eh
Sum of electronic and thermal Free Energies -1379.045724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6371 0.6078 1.4163 1.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4084 -132.2067 -129.2841 1.8306 7.1834 -8.2023

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