GENERAL INFO

Title: SDA_S_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486376
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C2H5N3S2
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: -1039.31157509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3654 1.8110 1.0567 2.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5381 -58.5954 -52.5057 -2.0896 4.5729 3.0927

JOB |

Energies

Energy Value Units
SCF Done: -1039.31157509 Eh
Zero-point correction 0.080764 Eh
Thermal correction to Energy 0.088204 Eh
Thermal correction to Enthalpy 0.089148 Eh
Thermal correction to Gibbs Free Energy 0.048822 Eh
Sum of electronic and zero-point Energies -1039.230811 Eh
Sum of electronic and thermal Energies -1039.223371 Eh
Sum of electronic and thermal Enthalpies -1039.222427 Eh
Sum of electronic and thermal Free Energies -1039.262753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3654 1.8110 1.0567 2.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5381 -58.5954 -52.5057 -2.0896 4.5729 3.0927

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