GENERAL INFO

Title: 251U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492983
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H21N3O13P2S
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: -2769.12837314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1409 -23.5776 -0.8904 23.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.2181 -287.1927 -288.7258 -33.9102 -38.4140 11.4022

JOB |

Energies

Energy Value Units
SCF Done: -2769.12837314 Eh
Zero-point correction 0.404177 Eh
Thermal correction to Energy 0.438129 Eh
Thermal correction to Enthalpy 0.439073 Eh
Thermal correction to Gibbs Free Energy 0.331552 Eh
Sum of electronic and zero-point Energies -2768.724196 Eh
Sum of electronic and thermal Energies -2768.690244 Eh
Sum of electronic and thermal Enthalpies -2768.689300 Eh
Sum of electronic and thermal Free Energies -2768.796821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1409 -23.5776 -0.8904 23.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.2181 -287.1927 -288.7258 -33.9102 -38.4140 11.4022

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