GENERAL INFO

Title: 000193629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115893
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: -3231.18973957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1876 -7.1233 -5.1287 10.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9064 -259.7100 -236.7054 9.0326 -29.5087 -3.3579

JOB |

Energies

Energy Value Units
SCF Done: -3231.18978497 Eh
Zero-point correction 0.330604 Eh
Thermal correction to Energy 0.366788 Eh
Thermal correction to Enthalpy 0.367733 Eh
Thermal correction to Gibbs Free Energy 0.260952 Eh
Sum of electronic and zero-point Energies -3230.859181 Eh
Sum of electronic and thermal Energies -3230.822997 Eh
Sum of electronic and thermal Enthalpies -3230.822052 Eh
Sum of electronic and thermal Free Energies -3230.928833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7300 5.8807 -5.9505 10.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1628 -263.2747 -239.6904 5.5143 24.4229 0.0483

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