GENERAL INFO

Title: vernolate_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369201
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H21NOS
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: -922.125974828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9170 3.4199 -0.2121 3.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7976 -96.1461 -91.6742 -4.0798 -1.5348 1.8336

JOB |

Energies

Energy Value Units
SCF Done: -922.125974828 Eh
Zero-point correction 0.301334 Eh
Thermal correction to Energy 0.318216 Eh
Thermal correction to Enthalpy 0.319160 Eh
Thermal correction to Gibbs Free Energy 0.255090 Eh
Sum of electronic and zero-point Energies -921.824641 Eh
Sum of electronic and thermal Energies -921.807759 Eh
Sum of electronic and thermal Enthalpies -921.806814 Eh
Sum of electronic and thermal Free Energies -921.870885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9170 3.4199 -0.2121 3.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7976 -96.1461 -91.6742 -4.0798 -1.5348 1.8336

JOB |

Energies

Energy Value Units
SCF Done: -922.125974828 Eh

Energy Value Units
HF -922.1259748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9170 3.4199 -0.2121 3.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7976 -96.1461 -91.6742 -4.0798 -1.5348 1.8336

JOB |

Energies

Energy Value Units
SCF Done: -922.125974828 Eh

Energy Value Units
HF -922.1259748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9170 3.4199 -0.2121 3.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7976 -96.1461 -91.6742 -4.0798 -1.5348 1.8336

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -922.165050707 Eh

Energy Value Units
HF -922.1650507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8579 3.3967 -0.2199 3.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7388 -95.8983 -91.4033 -4.0693 -1.5211 1.8262

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