GENERAL INFO

Title: 254U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492988
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H23N3O14P2S2
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: -3243.64291748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0960 21.2815 19.8173 29.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.9455 -320.4066 -251.3878 -35.5305 -44.7745 7.4455

JOB |

Energies

Energy Value Units
SCF Done: -3243.64291748 Eh
Zero-point correction 0.434894 Eh
Thermal correction to Energy 0.470781 Eh
Thermal correction to Enthalpy 0.471725 Eh
Thermal correction to Gibbs Free Energy 0.361439 Eh
Sum of electronic and zero-point Energies -3243.208024 Eh
Sum of electronic and thermal Energies -3243.172137 Eh
Sum of electronic and thermal Enthalpies -3243.171193 Eh
Sum of electronic and thermal Free Energies -3243.281478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0960 21.2815 19.8173 29.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.9455 -320.4066 -251.3878 -35.5305 -44.7745 7.4455

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