GENERAL INFO

Title: 000189064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 5 O 16 P 4
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: -3231.18421227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6566 -1.1930 0.3490 2.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2719 -262.9364 -236.8224 18.7331 -18.2971 20.7802

JOB |

Energies

Energy Value Units
SCF Done: -3231.18389185 Eh
Zero-point correction 0.335556 Eh
Thermal correction to Energy 0.371858 Eh
Thermal correction to Enthalpy 0.372802 Eh
Thermal correction to Gibbs Free Energy 0.268399 Eh
Sum of electronic and zero-point Energies -3230.848336 Eh
Sum of electronic and thermal Energies -3230.812034 Eh
Sum of electronic and thermal Enthalpies -3230.811089 Eh
Sum of electronic and thermal Free Energies -3230.915493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1524 1.9907 -0.1074 2.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.4399 -253.2951 -235.1597 24.7287 21.4924 -12.4917

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