GENERAL INFO

Title: esprocarb_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369530
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: -1113.91802995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1860 0.7935 4.1607 4.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7425 -114.9878 -119.9517 1.6733 2.4869 -2.2139

JOB |

Energies

Energy Value Units
SCF Done: -1113.91802995 Eh
Zero-point correction 0.353710 Eh
Thermal correction to Energy 0.373391 Eh
Thermal correction to Enthalpy 0.374335 Eh
Thermal correction to Gibbs Free Energy 0.304386 Eh
Sum of electronic and zero-point Energies -1113.564320 Eh
Sum of electronic and thermal Energies -1113.544639 Eh
Sum of electronic and thermal Enthalpies -1113.543695 Eh
Sum of electronic and thermal Free Energies -1113.613644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1860 0.7935 4.1607 4.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7425 -114.9878 -119.9517 1.6733 2.4869 -2.2138

JOB |

Energies

Energy Value Units
SCF Done: -1113.91802995 Eh

Energy Value Units
HF -1113.9180299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1860 0.7935 4.1607 4.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7425 -114.9878 -119.9517 1.6733 2.4869 -2.2139

JOB |

Energies

Energy Value Units
SCF Done: -1113.91802995 Eh

Energy Value Units
HF -1113.9180299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1860 0.7935 4.1607 4.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7425 -114.9878 -119.9517 1.6733 2.4869 -2.2139

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1113.97014853 Eh

Energy Value Units
HF -1113.9701485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1733 0.7316 4.1304 4.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6594 -114.8716 -119.7606 1.6811 2.5489 -2.1928

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