GENERAL INFO

Title: SDA_NH_Mesyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486405
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C3H8N4O2S2
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: -1284.16689683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7987 -2.5990 2.0875 7.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6429 -66.7792 -87.5633 1.2860 2.3526 0.0265

JOB |

Energies

Energy Value Units
SCF Done: -1284.16689683 Eh
Zero-point correction 0.134756 Eh
Thermal correction to Energy 0.146556 Eh
Thermal correction to Enthalpy 0.147500 Eh
Thermal correction to Gibbs Free Energy 0.096741 Eh
Sum of electronic and zero-point Energies -1284.032141 Eh
Sum of electronic and thermal Energies -1284.020341 Eh
Sum of electronic and thermal Enthalpies -1284.019397 Eh
Sum of electronic and thermal Free Energies -1284.070156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7987 -2.5990 2.0875 7.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6429 -66.7792 -87.5633 1.2860 2.3526 0.0265

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