GENERAL INFO

Title: SIA_S_Morpholine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486404
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C6H11N3O2S2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1345.62872231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3496 -0.9935 2.6209 4.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1709 -88.2499 -92.1741 6.5835 -9.0747 -3.8066

JOB |

Energies

Energy Value Units
SCF Done: -1345.62872231 Eh
Zero-point correction 0.185868 Eh
Thermal correction to Energy 0.198511 Eh
Thermal correction to Enthalpy 0.199455 Eh
Thermal correction to Gibbs Free Energy 0.145986 Eh
Sum of electronic and zero-point Energies -1345.442854 Eh
Sum of electronic and thermal Energies -1345.430211 Eh
Sum of electronic and thermal Enthalpies -1345.429267 Eh
Sum of electronic and thermal Free Energies -1345.482736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3496 -0.9936 2.6209 4.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1709 -88.2499 -92.1742 6.5835 -9.0747 -3.8066

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