GENERAL INFO

Title: 2583U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492986
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C17H28N3O11P2S
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: -2737.01768051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.1246 21.3758 0.1788 29.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7490 -296.7730 -252.8851 -49.3551 -14.8962 16.9296

JOB |

Energies

Energy Value Units
SCF Done: -2737.01768051 Eh
Zero-point correction 0.491150 Eh
Thermal correction to Energy 0.528084 Eh
Thermal correction to Enthalpy 0.529028 Eh
Thermal correction to Gibbs Free Energy 0.415145 Eh
Sum of electronic and zero-point Energies -2736.526531 Eh
Sum of electronic and thermal Energies -2736.489597 Eh
Sum of electronic and thermal Enthalpies -2736.488653 Eh
Sum of electronic and thermal Free Energies -2736.602536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.1246 21.3758 0.1788 29.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7490 -296.7730 -252.8851 -49.3551 -14.8962 16.9296

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