GENERAL INFO

Title: vernolate_CONF121_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369204
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H21NOS
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: -922.125884087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7596 2.4706 0.9382 3.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9552 -95.5871 -90.2508 2.5055 -3.4254 -0.6938

JOB |

Energies

Energy Value Units
SCF Done: -922.125884087 Eh
Zero-point correction 0.301390 Eh
Thermal correction to Energy 0.318314 Eh
Thermal correction to Enthalpy 0.319258 Eh
Thermal correction to Gibbs Free Energy 0.255121 Eh
Sum of electronic and zero-point Energies -921.824494 Eh
Sum of electronic and thermal Energies -921.807570 Eh
Sum of electronic and thermal Enthalpies -921.806626 Eh
Sum of electronic and thermal Free Energies -921.870763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7596 2.4706 0.9382 3.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9552 -95.5871 -90.2508 2.5055 -3.4254 -0.6938

JOB |

Energies

Energy Value Units
SCF Done: -922.125884087 Eh

Energy Value Units
HF -922.1258841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7596 2.4706 0.9382 3.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9552 -95.5871 -90.2508 2.5055 -3.4254 -0.6938

JOB |

Energies

Energy Value Units
SCF Done: -922.125884087 Eh

Energy Value Units
HF -922.1258841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7596 2.4706 0.9382 3.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9552 -95.5871 -90.2508 2.5055 -3.4254 -0.6938

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -922.164969762 Eh

Energy Value Units
HF -922.1649698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6967 2.4781 0.9274 3.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9045 -95.3825 -89.9743 2.5077 -3.3276 -0.6947

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