GENERAL INFO

Title: 54U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492987
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H23N3O15P2S
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2920.70728022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4687 20.5926 6.5512 22.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-595.7889 -318.5101 -248.4826 48.3048 -9.7518 -25.6128

JOB |

Energies

Energy Value Units
SCF Done: -2920.70728022 Eh
Zero-point correction 0.437327 Eh
Thermal correction to Energy 0.472569 Eh
Thermal correction to Enthalpy 0.473514 Eh
Thermal correction to Gibbs Free Energy 0.365888 Eh
Sum of electronic and zero-point Energies -2920.269954 Eh
Sum of electronic and thermal Energies -2920.234711 Eh
Sum of electronic and thermal Enthalpies -2920.233767 Eh
Sum of electronic and thermal Free Energies -2920.341392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4687 20.5926 6.5512 22.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-595.7889 -318.5101 -248.4826 48.3048 -9.7518 -25.6128

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