GENERAL INFO

Title: molinate_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369383
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: -881.587245750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6748 -2.3628 1.5029 3.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3871 -87.2674 -81.2273 -3.9083 -4.3227 1.9536

JOB |

Energies

Energy Value Units
SCF Done: -881.587245750 Eh
Zero-point correction 0.254371 Eh
Thermal correction to Energy 0.267285 Eh
Thermal correction to Enthalpy 0.268229 Eh
Thermal correction to Gibbs Free Energy 0.214614 Eh
Sum of electronic and zero-point Energies -881.332875 Eh
Sum of electronic and thermal Energies -881.319961 Eh
Sum of electronic and thermal Enthalpies -881.319016 Eh
Sum of electronic and thermal Free Energies -881.372632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6748 -2.3628 1.5029 3.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3871 -87.2674 -81.2273 -3.9083 -4.3226 1.9536

JOB |

Energies

Energy Value Units
SCF Done: -881.587245750 Eh

Energy Value Units
HF -881.5872458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6748 -2.3628 1.5029 3.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3871 -87.2674 -81.2273 -3.9083 -4.3227 1.9536

JOB |

Energies

Energy Value Units
SCF Done: -881.587245750 Eh

Energy Value Units
HF -881.5872458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6748 -2.3628 1.5029 3.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3871 -87.2674 -81.2273 -3.9083 -4.3227 1.9536

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -881.623332256 Eh

Energy Value Units
HF -881.6233323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6038 -2.3630 1.4892 3.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2522 -87.0194 -80.9944 -3.9019 -4.2957 1.9445

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