GENERAL INFO

Title: SIA_S_N3H+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486378
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: -1345.90809792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7504 -5.7820 8.1219 11.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4021 -88.6914 -81.4008 14.6738 -18.0414 -3.0087

JOB |

Energies

Energy Value Units
SCF Done: -1345.90809792 Eh
Zero-point correction 0.179907 Eh
Thermal correction to Energy 0.193446 Eh
Thermal correction to Enthalpy 0.194390 Eh
Thermal correction to Gibbs Free Energy 0.138705 Eh
Sum of electronic and zero-point Energies -1345.728191 Eh
Sum of electronic and thermal Energies -1345.714652 Eh
Sum of electronic and thermal Enthalpies -1345.713708 Eh
Sum of electronic and thermal Free Energies -1345.769393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7504 -5.7820 8.1219 11.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4021 -88.6914 -81.4008 14.6738 -18.0414 -3.0087

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