GENERAL INFO

Title: 2521U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492959
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H20N2O13P2S
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: -2713.77464977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7278 14.4515 8.4340 16.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0568 -288.4138 -245.5367 -18.5913 -20.8375 -8.6790

JOB |

Energies

Energy Value Units
SCF Done: -2713.77464977 Eh
Zero-point correction 0.384216 Eh
Thermal correction to Energy 0.417209 Eh
Thermal correction to Enthalpy 0.418153 Eh
Thermal correction to Gibbs Free Energy 0.314432 Eh
Sum of electronic and zero-point Energies -2713.390434 Eh
Sum of electronic and thermal Energies -2713.357441 Eh
Sum of electronic and thermal Enthalpies -2713.356497 Eh
Sum of electronic and thermal Free Energies -2713.460218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7278 14.4515 8.4340 16.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0568 -288.4137 -245.5367 -18.5913 -20.8375 -8.6790

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