GENERAL INFO

Title: 20510U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492969
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H20N3O11P2Se
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: -4543.07282252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.0813 15.9612 7.0150 30.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2246 -281.8391 -229.6054 -37.7697 -26.1544 -3.4395

JOB |

Energies

Energy Value Units
SCF Done: -4543.07282252 Eh
Zero-point correction 0.373230 Eh
Thermal correction to Energy 0.403264 Eh
Thermal correction to Enthalpy 0.404208 Eh
Thermal correction to Gibbs Free Energy 0.307554 Eh
Sum of electronic and zero-point Energies -4542.699593 Eh
Sum of electronic and thermal Energies -4542.669558 Eh
Sum of electronic and thermal Enthalpies -4542.668614 Eh
Sum of electronic and thermal Free Energies -4542.765269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.0813 15.9612 7.0150 30.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2246 -281.8391 -229.6054 -37.7697 -26.1544 -3.4395

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