GENERAL INFO

Title: 2163A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492869
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C19H27N6O14P2S
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: -3 1

JOB |

Energies

Energy Value Units
SCF Done: -3202.80373972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7145 1.5625 -11.9901 12.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-862.3487 -355.8373 -318.1536 -6.4802 -79.0719 26.7445

JOB |

Energies

Energy Value Units
SCF Done: -3202.80373972 Eh
Zero-point correction 0.516504 Eh
Thermal correction to Energy 0.559873 Eh
Thermal correction to Enthalpy 0.560818 Eh
Thermal correction to Gibbs Free Energy 0.431850 Eh
Sum of electronic and zero-point Energies -3202.287235 Eh
Sum of electronic and thermal Energies -3202.243866 Eh
Sum of electronic and thermal Enthalpies -3202.242922 Eh
Sum of electronic and thermal Free Energies -3202.371890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7145 1.5625 -11.9901 12.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-862.3487 -355.8373 -318.1536 -6.4802 -79.0719 26.7445

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