GENERAL INFO

Title: 2.510U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492968
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H20N3O11P2S
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2541.76400879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.1765 -16.2831 17.5607 31.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.4580 -221.1076 -185.6316 38.4827 -24.2082 -56.0599

JOB |

Energies

Energy Value Units
SCF Done: -2541.76400879 Eh
Zero-point correction 0.372682 Eh
Thermal correction to Energy 0.403271 Eh
Thermal correction to Enthalpy 0.404215 Eh
Thermal correction to Gibbs Free Energy 0.305622 Eh
Sum of electronic and zero-point Energies -2541.391327 Eh
Sum of electronic and thermal Energies -2541.360738 Eh
Sum of electronic and thermal Enthalpies -2541.359794 Eh
Sum of electronic and thermal Free Energies -2541.458387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.1765 -16.2831 17.5607 31.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.4580 -221.1076 -185.6316 38.4827 -24.2082 -56.0599

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