GENERAL INFO

Title: silthiofam_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237130
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H21NOSiS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1326.00763684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5986 -1.8369 -5.0467 5.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8726 -101.4161 -129.4194 8.7519 9.0126 -1.9280

JOB |

Energies

Energy Value Units
SCF Done: -1326.00763684 Eh
Zero-point correction 0.310625 Eh
Thermal correction to Energy 0.332906 Eh
Thermal correction to Enthalpy 0.333850 Eh
Thermal correction to Gibbs Free Energy 0.258504 Eh
Sum of electronic and zero-point Energies -1325.697012 Eh
Sum of electronic and thermal Energies -1325.674731 Eh
Sum of electronic and thermal Enthalpies -1325.673787 Eh
Sum of electronic and thermal Free Energies -1325.749133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5986 -1.8369 -5.0467 5.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8726 -101.4161 -129.4194 8.7519 9.0126 -1.9280

JOB |

Energies

Energy Value Units
SCF Done: -1326.00763684 Eh

Energy Value Units
HF -1326.0076368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5986 -1.8369 -5.0467 5.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8726 -101.4161 -129.4194 8.7519 9.0126 -1.9280

JOB |

Energies

Energy Value Units
SCF Done: -1326.00763684 Eh

Energy Value Units
HF -1326.0076368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5986 -1.8369 -5.0467 5.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8726 -101.4161 -129.4194 8.7519 9.0126 -1.9280

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1326.06526011 Eh

Energy Value Units
HF -1326.0652601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5762 -1.8264 -4.9954 5.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8849 -101.5233 -128.8163 8.6668 9.0174 -1.8659

Report data Creative Commons License
This HTML file Creative Commons License