GENERAL INFO

Title: 2C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492884
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C11H17N3O10P2S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2426.80342559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9834 -10.8773 14.4991 21.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.8861 -216.9211 -207.3816 44.5862 -33.4948 -31.0990

JOB |

Energies

Energy Value Units
SCF Done: -2426.80342559 Eh
Zero-point correction 0.323983 Eh
Thermal correction to Energy 0.351693 Eh
Thermal correction to Enthalpy 0.352638 Eh
Thermal correction to Gibbs Free Energy 0.261558 Eh
Sum of electronic and zero-point Energies -2426.479442 Eh
Sum of electronic and thermal Energies -2426.451732 Eh
Sum of electronic and thermal Enthalpies -2426.450788 Eh
Sum of electronic and thermal Free Energies -2426.541867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9834 -10.8773 14.4991 21.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.8861 -216.9211 -207.3816 44.5862 -33.4948 -31.0990

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