GENERAL INFO

Title: SDA_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486415
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C16H17N3S2
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: -1579.75704585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3805 5.2217 1.3503 5.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6408 -152.1532 -133.1460 -9.0676 3.1522 -3.8940

JOB |

Energies

Energy Value Units
SCF Done: -1579.75704585 Eh
Zero-point correction 0.299387 Eh
Thermal correction to Energy 0.318969 Eh
Thermal correction to Enthalpy 0.319914 Eh
Thermal correction to Gibbs Free Energy 0.246493 Eh
Sum of electronic and zero-point Energies -1579.457659 Eh
Sum of electronic and thermal Energies -1579.438076 Eh
Sum of electronic and thermal Enthalpies -1579.437132 Eh
Sum of electronic and thermal Free Energies -1579.510553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3805 5.2217 1.3503 5.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6408 -152.1532 -133.1460 -9.0676 3.1522 -3.8940

Report data Creative Commons License
This HTML file Creative Commons License