GENERAL INFO

Title: 000002152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 6 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: -2152.01320024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5331 -7.8131 3.0720 13.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.5805 -177.1011 -156.5593 -6.2028 -14.8535 14.4483

JOB |

Energies

Energy Value Units
SCF Done: -2152.01328301 Eh
Zero-point correction 0.305248 Eh
Thermal correction to Energy 0.333918 Eh
Thermal correction to Enthalpy 0.334862 Eh
Thermal correction to Gibbs Free Energy 0.245904 Eh
Sum of electronic and zero-point Energies -2151.708035 Eh
Sum of electronic and thermal Energies -2151.679365 Eh
Sum of electronic and thermal Enthalpies -2151.678421 Eh
Sum of electronic and thermal Free Energies -2151.767379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9238 6.9619 3.6900 13.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0310 -170.1026 -162.1054 -3.7936 12.0326 -17.5162

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