GENERAL INFO

Title: SIA_O_Exo_OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486417
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C2H4N2O3S
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: -811.403157045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5902 -3.3676 2.6853 4.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2826 -55.3406 -53.3261 -4.9605 -7.1465 -1.4578

JOB |

Energies

Energy Value Units
SCF Done: -811.403157045 Eh
Zero-point correction 0.077606 Eh
Thermal correction to Energy 0.085290 Eh
Thermal correction to Enthalpy 0.086234 Eh
Thermal correction to Gibbs Free Energy 0.045258 Eh
Sum of electronic and zero-point Energies -811.325551 Eh
Sum of electronic and thermal Energies -811.317867 Eh
Sum of electronic and thermal Enthalpies -811.316923 Eh
Sum of electronic and thermal Free Energies -811.357899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5902 -3.3676 2.6853 4.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2826 -55.3406 -53.3261 -4.9605 -7.1465 -1.4578

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