GENERAL INFO

Title: esprocarb_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369528
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H23NOS
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: -1113.91802999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1854 0.7929 4.1609 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7438 -114.9887 -119.9501 1.6731 2.4884 -2.2129

JOB |

Energies

Energy Value Units
SCF Done: -1113.91802999 Eh
Zero-point correction 0.353711 Eh
Thermal correction to Energy 0.373390 Eh
Thermal correction to Enthalpy 0.374335 Eh
Thermal correction to Gibbs Free Energy 0.304392 Eh
Sum of electronic and zero-point Energies -1113.564319 Eh
Sum of electronic and thermal Energies -1113.544640 Eh
Sum of electronic and thermal Enthalpies -1113.543695 Eh
Sum of electronic and thermal Free Energies -1113.613638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1854 0.7929 4.1609 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7439 -114.9887 -119.9501 1.6731 2.4884 -2.2129

JOB |

Energies

Energy Value Units
SCF Done: -1113.91802999 Eh

Energy Value Units
HF -1113.91803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1854 0.7929 4.1609 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7438 -114.9887 -119.9501 1.6731 2.4884 -2.2129

JOB |

Energies

Energy Value Units
SCF Done: -1113.91802999 Eh

Energy Value Units
HF -1113.91803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1854 0.7929 4.1609 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7438 -114.9887 -119.9501 1.6731 2.4884 -2.2129

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1113.97014819 Eh

Energy Value Units
HF -1113.9701482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1727 0.7310 4.1306 4.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6608 -114.8724 -119.7591 1.6810 2.5503 -2.1918

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