GENERAL INFO

Title: SDA_O_Mesyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486435
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C3H7N3O3S2
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: -1303.98230854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6888 -0.3678 0.6265 4.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9133 -68.9110 -86.9578 -6.1134 7.7913 2.3835

JOB |

Energies

Energy Value Units
SCF Done: -1303.98230854 Eh
Zero-point correction 0.121761 Eh
Thermal correction to Energy 0.133360 Eh
Thermal correction to Enthalpy 0.134304 Eh
Thermal correction to Gibbs Free Energy 0.083758 Eh
Sum of electronic and zero-point Energies -1303.860547 Eh
Sum of electronic and thermal Energies -1303.848948 Eh
Sum of electronic and thermal Enthalpies -1303.848004 Eh
Sum of electronic and thermal Free Energies -1303.898551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6888 -0.3678 0.6265 4.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9133 -68.9110 -86.9578 -6.1134 7.7913 2.3835

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