GENERAL INFO

Title: SDA_S-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486408
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C16H16N3S2
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: -1579.24632729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5877 12.0204 -4.1568 17.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0866 -169.0206 -147.2179 34.5830 -8.0964 14.9121

JOB |

Energies

Energy Value Units
SCF Done: -1579.24632729 Eh
Zero-point correction 0.287005 Eh
Thermal correction to Energy 0.306481 Eh
Thermal correction to Enthalpy 0.307425 Eh
Thermal correction to Gibbs Free Energy 0.236853 Eh
Sum of electronic and zero-point Energies -1578.959322 Eh
Sum of electronic and thermal Energies -1578.939847 Eh
Sum of electronic and thermal Enthalpies -1578.938903 Eh
Sum of electronic and thermal Free Energies -1579.009474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5877 12.0204 -4.1569 17.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0866 -169.0207 -147.2179 34.5830 -8.0964 14.9121

Report data Creative Commons License
This HTML file Creative Commons License