GENERAL INFO

Title: 000256106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N5O7P
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: -1529.53618229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1540 3.7209 2.3620 6.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0854 -142.0670 -145.7251 11.2783 -9.3102 0.5069

JOB |

Energies

Energy Value Units
SCF Done: -1529.53613374 Eh
Zero-point correction 0.265735 Eh
Thermal correction to Energy 0.287830 Eh
Thermal correction to Enthalpy 0.288774 Eh
Thermal correction to Gibbs Free Energy 0.213298 Eh
Sum of electronic and zero-point Energies -1529.270399 Eh
Sum of electronic and thermal Energies -1529.248304 Eh
Sum of electronic and thermal Enthalpies -1529.247360 Eh
Sum of electronic and thermal Free Energies -1529.322836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5264 -5.7846 0.2964 6.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4393 -144.4072 -142.7738 0.0385 13.9838 2.5487

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