GENERAL INFO

Title: silthiofam_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237127
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: -1326.00725761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 2.1122 5.0642 5.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0456 -119.5050 -121.3382 9.1032 5.8160 -7.8005

JOB |

Energies

Energy Value Units
SCF Done: -1326.00725761 Eh
Zero-point correction 0.310552 Eh
Thermal correction to Energy 0.332889 Eh
Thermal correction to Enthalpy 0.333833 Eh
Thermal correction to Gibbs Free Energy 0.258691 Eh
Sum of electronic and zero-point Energies -1325.696705 Eh
Sum of electronic and thermal Energies -1325.674369 Eh
Sum of electronic and thermal Enthalpies -1325.673424 Eh
Sum of electronic and thermal Free Energies -1325.748567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 2.1122 5.0642 5.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0456 -119.5050 -121.3382 9.1032 5.8160 -7.8005

JOB |

Energies

Energy Value Units
SCF Done: -1326.00725761 Eh

Energy Value Units
HF -1326.0072576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 2.1122 5.0642 5.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0456 -119.5050 -121.3382 9.1032 5.8160 -7.8005

JOB |

Energies

Energy Value Units
SCF Done: -1326.00725761 Eh

Energy Value Units
HF -1326.0072576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 2.1122 5.0642 5.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0456 -119.5050 -121.3382 9.1032 5.8160 -7.8005

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1326.06490996 Eh

Energy Value Units
HF -1326.06491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 2.0677 5.0326 5.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1725 -119.3924 -120.7721 8.9791 5.8463 -7.7676

Report data Creative Commons License
This HTML file Creative Commons License