GENERAL INFO

Title: 2540U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492954
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H17N2O13P2S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2674.04081119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0789 -4.1039 6.8529 11.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.5053 -310.7662 -289.5536 -8.0821 -22.3932 28.7331

JOB |

Energies

Energy Value Units
SCF Done: -2674.04081119 Eh
Zero-point correction 0.342657 Eh
Thermal correction to Energy 0.374095 Eh
Thermal correction to Enthalpy 0.375039 Eh
Thermal correction to Gibbs Free Energy 0.272935 Eh
Sum of electronic and zero-point Energies -2673.698155 Eh
Sum of electronic and thermal Energies -2673.666716 Eh
Sum of electronic and thermal Enthalpies -2673.665772 Eh
Sum of electronic and thermal Free Energies -2673.767876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0789 -4.1039 6.8529 11.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.5053 -310.7662 -289.5536 -8.0821 -22.3932 28.7331

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