GENERAL INFO

Title: eptc_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369545
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: -882.798480166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3159 2.9561 0.8806 3.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6971 -90.0465 -83.5910 0.5680 -3.6968 -0.0322

JOB |

Energies

Energy Value Units
SCF Done: -882.798480166 Eh
Zero-point correction 0.273200 Eh
Thermal correction to Energy 0.288695 Eh
Thermal correction to Enthalpy 0.289640 Eh
Thermal correction to Gibbs Free Energy 0.229472 Eh
Sum of electronic and zero-point Energies -882.525281 Eh
Sum of electronic and thermal Energies -882.509785 Eh
Sum of electronic and thermal Enthalpies -882.508841 Eh
Sum of electronic and thermal Free Energies -882.569008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3159 2.9561 0.8806 3.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6971 -90.0465 -83.5910 0.5680 -3.6968 -0.0322

JOB |

Energies

Energy Value Units
SCF Done: -882.798480166 Eh

Energy Value Units
HF -882.7984802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3159 2.9561 0.8806 3.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6971 -90.0465 -83.5910 0.5680 -3.6968 -0.0322

JOB |

Energies

Energy Value Units
SCF Done: -882.798480166 Eh

Energy Value Units
HF -882.7984802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3159 2.9561 0.8806 3.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6971 -90.0465 -83.5910 0.5680 -3.6968 -0.0322

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -882.835309183 Eh

Energy Value Units
HF -882.8353092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2553 2.9530 0.8590 3.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5720 -89.8345 -83.3302 0.5612 -3.6432 -0.0401

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