GENERAL INFO

Title: 000267072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15N6O7P
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: -1432.46958748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0700 0.4878 3.4426 3.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8428 -104.8295 -139.4780 2.7585 4.6172 -8.0936

JOB |

Energies

Energy Value Units
SCF Done: -1432.46960305 Eh
Zero-point correction 0.253835 Eh
Thermal correction to Energy 0.277924 Eh
Thermal correction to Enthalpy 0.278868 Eh
Thermal correction to Gibbs Free Energy 0.197861 Eh
Sum of electronic and zero-point Energies -1432.215768 Eh
Sum of electronic and thermal Energies -1432.191679 Eh
Sum of electronic and thermal Enthalpies -1432.190735 Eh
Sum of electronic and thermal Free Energies -1432.271742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1312 -0.5771 -3.4269 3.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7063 -106.4525 -141.0765 -0.8123 -1.1271 -10.2247

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