GENERAL INFO

Title: molinate_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369384
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H17NOS
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: -881.586308901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2763 3.1961 -0.4842 3.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0885 -89.1741 -81.1094 -0.5176 -4.8345 -0.2989

JOB |

Energies

Energy Value Units
SCF Done: -881.586308901 Eh
Zero-point correction 0.254478 Eh
Thermal correction to Energy 0.267494 Eh
Thermal correction to Enthalpy 0.268438 Eh
Thermal correction to Gibbs Free Energy 0.214367 Eh
Sum of electronic and zero-point Energies -881.331831 Eh
Sum of electronic and thermal Energies -881.318815 Eh
Sum of electronic and thermal Enthalpies -881.317871 Eh
Sum of electronic and thermal Free Energies -881.371942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2763 3.1961 -0.4842 3.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0885 -89.1741 -81.1094 -0.5176 -4.8345 -0.2989

JOB |

Energies

Energy Value Units
SCF Done: -881.586308901 Eh

Energy Value Units
HF -881.5863089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2763 3.1961 -0.4842 3.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0885 -89.1741 -81.1094 -0.5176 -4.8345 -0.2989

JOB |

Energies

Energy Value Units
SCF Done: -881.586308901 Eh

Energy Value Units
HF -881.5863089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2763 3.1961 -0.4842 3.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0885 -89.1741 -81.1094 -0.5176 -4.8345 -0.2989

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -881.622534449 Eh

Energy Value Units
HF -881.6225344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2014 3.1952 -0.4895 3.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9670 -88.9244 -80.8552 -0.5319 -4.7839 -0.2833

Report data Creative Commons License
This HTML file Creative Commons License