GENERAL INFO

Title: 000159775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 10 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: -2096.71961121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9743 12.0631 6.9985 13.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9463 -171.2030 -169.7282 1.5889 34.2303 -3.1527

JOB |

Energies

Energy Value Units
SCF Done: -2096.71959862 Eh
Zero-point correction 0.286468 Eh
Thermal correction to Energy 0.314889 Eh
Thermal correction to Enthalpy 0.315834 Eh
Thermal correction to Gibbs Free Energy 0.224766 Eh
Sum of electronic and zero-point Energies -2096.433130 Eh
Sum of electronic and thermal Energies -2096.404709 Eh
Sum of electronic and thermal Enthalpies -2096.403765 Eh
Sum of electronic and thermal Free Energies -2096.494833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5829 12.2947 -6.1337 13.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5627 -178.7533 -164.6736 -17.9173 32.6783 7.5662

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