GENERAL INFO

Title: SIA_S_Exo_NH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486425
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C2H5N3OS2
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: -1114.52659631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2224 -2.3820 2.8791 4.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2538 -61.9131 -64.3998 -3.6881 -5.7724 -2.0471

JOB |

Energies

Energy Value Units
SCF Done: -1114.52659631 Eh
Zero-point correction 0.086894 Eh
Thermal correction to Energy 0.095618 Eh
Thermal correction to Enthalpy 0.096562 Eh
Thermal correction to Gibbs Free Energy 0.053358 Eh
Sum of electronic and zero-point Energies -1114.439703 Eh
Sum of electronic and thermal Energies -1114.430978 Eh
Sum of electronic and thermal Enthalpies -1114.430034 Eh
Sum of electronic and thermal Free Energies -1114.473239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2224 -2.3820 2.8791 4.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2538 -61.9131 -64.3998 -3.6881 -5.7724 -2.0471

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