GENERAL INFO

Title: SIA_C_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486375
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C3H4N2S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
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: -624.150318046 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7248 0.8066 0.0003 1.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6867 -45.1140 -42.0441 3.0166 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -624.150318046 Eh
Zero-point correction 0.071013 Eh
Thermal correction to Energy 0.076406 Eh
Thermal correction to Enthalpy 0.077350 Eh
Thermal correction to Gibbs Free Energy 0.041631 Eh
Sum of electronic and zero-point Energies -624.079305 Eh
Sum of electronic and thermal Energies -624.073912 Eh
Sum of electronic and thermal Enthalpies -624.072968 Eh
Sum of electronic and thermal Free Energies -624.108687 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7248 0.8066 0.0003 1.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6867 -45.1140 -42.0441 3.0166 0.0001 -0.0008

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