GENERAL INFO

Title: SIA_SO_Morpholine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486350
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C6H11N3O3S2
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: -1420.76147048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7199 -1.4246 0.4930 4.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1761 -97.2070 -95.0437 -0.4360 -13.5171 -7.0860

JOB |

Energies

Energy Value Units
SCF Done: -1420.76147048 Eh
Zero-point correction 0.190490 Eh
Thermal correction to Energy 0.203735 Eh
Thermal correction to Enthalpy 0.204679 Eh
Thermal correction to Gibbs Free Energy 0.150353 Eh
Sum of electronic and zero-point Energies -1420.570981 Eh
Sum of electronic and thermal Energies -1420.557735 Eh
Sum of electronic and thermal Enthalpies -1420.556791 Eh
Sum of electronic and thermal Free Energies -1420.611118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7199 -1.4246 0.4930 4.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1761 -97.2070 -95.0437 -0.4360 -13.5171 -7.0860

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