GENERAL INFO

Title: SIA_S-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486390
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C8H8N3OS2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1344.96994601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9972 -1.6431 0.1195 14.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2808 -107.3094 -108.0243 -7.5660 3.8932 4.4306

JOB |

Energies

Energy Value Units
SCF Done: -1344.96994601 Eh
Zero-point correction 0.154665 Eh
Thermal correction to Energy 0.167701 Eh
Thermal correction to Enthalpy 0.168645 Eh
Thermal correction to Gibbs Free Energy 0.112745 Eh
Sum of electronic and zero-point Energies -1344.815281 Eh
Sum of electronic and thermal Energies -1344.802245 Eh
Sum of electronic and thermal Enthalpies -1344.801301 Eh
Sum of electronic and thermal Free Energies -1344.857201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9972 -1.6431 0.1195 14.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2808 -107.3094 -108.0243 -7.5660 3.8932 4.4306

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