GENERAL INFO

Title: eptc_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369543
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H19NOS
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: -882.798954182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5498 2.5348 1.7408 3.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8233 -88.2904 -86.6709 0.5253 0.7773 -2.7810

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Energies

Energy Value Units
SCF Done: -882.798954182 Eh
Zero-point correction 0.272898 Eh
Thermal correction to Energy 0.288509 Eh
Thermal correction to Enthalpy 0.289453 Eh
Thermal correction to Gibbs Free Energy 0.228677 Eh
Sum of electronic and zero-point Energies -882.526057 Eh
Sum of electronic and thermal Energies -882.510445 Eh
Sum of electronic and thermal Enthalpies -882.509501 Eh
Sum of electronic and thermal Free Energies -882.570277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5498 2.5348 1.7408 3.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8233 -88.2904 -86.6709 0.5253 0.7773 -2.7810

JOB |

Energies

Energy Value Units
SCF Done: -882.798954182 Eh

Energy Value Units
HF -882.7989542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5498 2.5348 1.7408 3.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8233 -88.2904 -86.6709 0.5253 0.7773 -2.7810

JOB |

Energies

Energy Value Units
SCF Done: -882.798954182 Eh

Energy Value Units
HF -882.7989542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5498 2.5348 1.7408 3.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8233 -88.2904 -86.6709 0.5253 0.7773 -2.7810

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -882.835859547 Eh

Energy Value Units
HF -882.8358595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4844 2.5323 1.7277 3.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7090 -88.0554 -86.3876 0.5329 0.7720 -2.7862

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