GENERAL INFO

Title: 2160A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492871
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C18H27N5O11P2S
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: -2884.12752902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-40.6330 -0.0462 -3.4120 40.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.1980 -309.7196 -264.2062 -40.1155 20.3502 -36.3360

JOB |

Energies

Energy Value Units
SCF Done: -2884.12752902 Eh
Zero-point correction 0.491277 Eh
Thermal correction to Energy 0.531045 Eh
Thermal correction to Enthalpy 0.531989 Eh
Thermal correction to Gibbs Free Energy 0.408194 Eh
Sum of electronic and zero-point Energies -2883.636252 Eh
Sum of electronic and thermal Energies -2883.596484 Eh
Sum of electronic and thermal Enthalpies -2883.595540 Eh
Sum of electronic and thermal Free Energies -2883.719335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-40.6330 -0.0462 -3.4120 40.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.1980 -309.7196 -264.2062 -40.1155 20.3502 -36.3360

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