GENERAL INFO

Title: eptc_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369542
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: -882.797763973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7313 3.3470 1.2318 3.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0062 -89.0083 -85.7555 -3.6038 -0.1394 -2.9485

JOB |

Energies

Energy Value Units
SCF Done: -882.797763973 Eh
Zero-point correction 0.272725 Eh
Thermal correction to Energy 0.288511 Eh
Thermal correction to Enthalpy 0.289456 Eh
Thermal correction to Gibbs Free Energy 0.227999 Eh
Sum of electronic and zero-point Energies -882.525039 Eh
Sum of electronic and thermal Energies -882.509253 Eh
Sum of electronic and thermal Enthalpies -882.508308 Eh
Sum of electronic and thermal Free Energies -882.569765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7313 3.3470 1.2318 3.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0062 -89.0083 -85.7555 -3.6038 -0.1394 -2.9485

JOB |

Energies

Energy Value Units
SCF Done: -882.797763973 Eh

Energy Value Units
HF -882.797764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7313 3.3470 1.2318 3.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0062 -89.0083 -85.7555 -3.6038 -0.1394 -2.9485

JOB |

Energies

Energy Value Units
SCF Done: -882.797763973 Eh

Energy Value Units
HF -882.797764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7313 3.3470 1.2318 3.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0062 -89.0083 -85.7555 -3.6038 -0.1394 -2.9485

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -882.834735874 Eh

Energy Value Units
HF -882.8347359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6622 3.3356 1.2322 3.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8691 -88.7883 -85.4611 -3.5527 -0.1306 -2.9647

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