GENERAL INFO

Title: 2.511U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492979
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H22N3O11P2S
Calculation type: Geometry optimization Minimum
Method(s): m062
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2581.05127476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.3390 -17.8556 16.2218 33.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7934 -223.6449 -205.8428 47.1687 -23.4279 -52.6439

JOB |

Energies

Energy Value Units
SCF Done: -2581.05127476 Eh
Zero-point correction 0.401365 Eh
Thermal correction to Energy 0.433402 Eh
Thermal correction to Enthalpy 0.434346 Eh
Thermal correction to Gibbs Free Energy 0.332305 Eh
Sum of electronic and zero-point Energies -2580.649910 Eh
Sum of electronic and thermal Energies -2580.617873 Eh
Sum of electronic and thermal Enthalpies -2580.616929 Eh
Sum of electronic and thermal Free Energies -2580.718969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.3390 -17.8556 16.2218 33.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7934 -223.6449 -205.8428 47.1687 -23.4279 -52.6440

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