GENERAL INFO

Title: silthiofam_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237126
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: -1326.00725768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 2.1114 5.0652 5.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0544 -119.5014 -121.3362 9.1066 5.8196 -7.8005

JOB |

Energies

Energy Value Units
SCF Done: -1326.00725768 Eh
Zero-point correction 0.310556 Eh
Thermal correction to Energy 0.332893 Eh
Thermal correction to Enthalpy 0.333837 Eh
Thermal correction to Gibbs Free Energy 0.258687 Eh
Sum of electronic and zero-point Energies -1325.696702 Eh
Sum of electronic and thermal Energies -1325.674365 Eh
Sum of electronic and thermal Enthalpies -1325.673421 Eh
Sum of electronic and thermal Free Energies -1325.748571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 2.1114 5.0652 5.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0544 -119.5014 -121.3362 9.1066 5.8196 -7.8005

JOB |

Energies

Energy Value Units
SCF Done: -1326.00725768 Eh

Energy Value Units
HF -1326.0072577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 2.1114 5.0652 5.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0544 -119.5014 -121.3362 9.1066 5.8196 -7.8005

JOB |

Energies

Energy Value Units
SCF Done: -1326.00725768 Eh

Energy Value Units
HF -1326.0072577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 2.1114 5.0652 5.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0544 -119.5014 -121.3362 9.1066 5.8196 -7.8005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1326.06490968 Eh

Energy Value Units
HF -1326.0649097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0216 2.0668 5.0335 5.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1814 -119.3890 -120.7701 8.9825 5.8497 -7.7675

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