GENERAL INFO

Title: SIA_S_N1H+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486364
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C8H10N3OS2
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: -1345.88442112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2342 -8.8061 8.2833 17.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.4066 -85.2437 -84.7748 22.6822 -27.9005 -6.8767

JOB |

Energies

Energy Value Units
SCF Done: -1345.88442112 Eh
Zero-point correction 0.181586 Eh
Thermal correction to Energy 0.195026 Eh
Thermal correction to Enthalpy 0.195970 Eh
Thermal correction to Gibbs Free Energy 0.140466 Eh
Sum of electronic and zero-point Energies -1345.702835 Eh
Sum of electronic and thermal Energies -1345.689396 Eh
Sum of electronic and thermal Enthalpies -1345.688451 Eh
Sum of electronic and thermal Free Energies -1345.743955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2342 -8.8061 8.2833 17.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.4066 -85.2436 -84.7748 22.6822 -27.9005 -6.8767

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