GENERAL INFO

Title: vernolate_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369205
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: -922.126676231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3711 -0.8505 -2.0518 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6954 -90.7368 -94.5182 6.4585 2.4475 -1.9854

JOB |

Energies

Energy Value Units
SCF Done: -922.126676231 Eh
Zero-point correction 0.301629 Eh
Thermal correction to Energy 0.318346 Eh
Thermal correction to Enthalpy 0.319290 Eh
Thermal correction to Gibbs Free Energy 0.255948 Eh
Sum of electronic and zero-point Energies -921.825048 Eh
Sum of electronic and thermal Energies -921.808331 Eh
Sum of electronic and thermal Enthalpies -921.807386 Eh
Sum of electronic and thermal Free Energies -921.870729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3711 -0.8505 -2.0518 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6954 -90.7368 -94.5182 6.4585 2.4475 -1.9854

JOB |

Energies

Energy Value Units
SCF Done: -922.126676231 Eh

Energy Value Units
HF -922.1266762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3711 -0.8505 -2.0518 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6954 -90.7368 -94.5182 6.4585 2.4475 -1.9854

JOB |

Energies

Energy Value Units
SCF Done: -922.126676231 Eh

Energy Value Units
HF -922.1266762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3711 -0.8505 -2.0518 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6954 -90.7368 -94.5182 6.4585 2.4475 -1.9854

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -922.165713720 Eh

Energy Value Units
HF -922.1657137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3184 -0.8713 -2.0433 3.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6792 -90.4992 -94.2268 6.4406 2.4695 -1.9653

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