GENERAL INFO

Title: 000194037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 5 O 19 P 5
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: -3798.38661409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0371 10.4280 -9.0409 18.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.0383 -279.6661 -274.0075 32.9996 10.3141 -46.3886

JOB |

Energies

Energy Value Units
SCF Done: -3798.38661074 Eh
Zero-point correction 0.354092 Eh
Thermal correction to Energy 0.395702 Eh
Thermal correction to Enthalpy 0.396646 Eh
Thermal correction to Gibbs Free Energy 0.277922 Eh
Sum of electronic and zero-point Energies -3798.032518 Eh
Sum of electronic and thermal Energies -3797.990909 Eh
Sum of electronic and thermal Enthalpies -3797.989964 Eh
Sum of electronic and thermal Free Energies -3798.108688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9686 15.6927 -7.1236 18.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.3589 -242.8220 -271.4444 19.0491 20.1236 -39.0043

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