GENERAL INFO

Title: SDA_S_Mesyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486429
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C3H7N3O2S3
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: -1626.95095202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4324 -0.6541 -1.0073 5.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4398 -75.3549 -92.5667 3.6520 7.7735 -2.1670

JOB |

Energies

Energy Value Units
SCF Done: -1626.95095202 Eh
Zero-point correction 0.119346 Eh
Thermal correction to Energy 0.131269 Eh
Thermal correction to Enthalpy 0.132214 Eh
Thermal correction to Gibbs Free Energy 0.080771 Eh
Sum of electronic and zero-point Energies -1626.831606 Eh
Sum of electronic and thermal Energies -1626.819683 Eh
Sum of electronic and thermal Enthalpies -1626.818738 Eh
Sum of electronic and thermal Free Energies -1626.870182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4324 -0.6541 -1.0073 5.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4398 -75.3549 -92.5667 3.6520 7.7735 -2.1670

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