GENERAL INFO

Title: None2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492885
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H21N3O10P2S
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: -2467.26778405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0473 4.5598 5.5500 19.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1530 -260.9307 -198.6437 31.1891 3.4203 16.0291

JOB |

Energies

Energy Value Units
SCF Done: -2467.26778405 Eh
Zero-point correction 0.373011 Eh
Thermal correction to Energy 0.403553 Eh
Thermal correction to Enthalpy 0.404497 Eh
Thermal correction to Gibbs Free Energy 0.306718 Eh
Sum of electronic and zero-point Energies -2466.894774 Eh
Sum of electronic and thermal Energies -2466.864231 Eh
Sum of electronic and thermal Enthalpies -2466.863287 Eh
Sum of electronic and thermal Free Energies -2466.961066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0473 4.5598 5.5500 19.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1530 -260.9307 -198.6437 31.1891 3.4203 16.0291

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