GENERAL INFO

Title: vernolate_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369203
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: -922.126434186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9959 1.8089 1.9012 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5001 -93.3915 -93.4539 3.1958 0.9371 -2.6448

JOB |

Energies

Energy Value Units
SCF Done: -922.126434186 Eh
Zero-point correction 0.301286 Eh
Thermal correction to Energy 0.318224 Eh
Thermal correction to Enthalpy 0.319168 Eh
Thermal correction to Gibbs Free Energy 0.254998 Eh
Sum of electronic and zero-point Energies -921.825148 Eh
Sum of electronic and thermal Energies -921.808210 Eh
Sum of electronic and thermal Enthalpies -921.807266 Eh
Sum of electronic and thermal Free Energies -921.871436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9959 1.8089 1.9012 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5001 -93.3915 -93.4539 3.1958 0.9371 -2.6448

JOB |

Energies

Energy Value Units
SCF Done: -922.126434186 Eh

Energy Value Units
HF -922.1264342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9959 1.8089 1.9012 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5001 -93.3915 -93.4539 3.1958 0.9371 -2.6448

JOB |

Energies

Energy Value Units
SCF Done: -922.126434186 Eh

Energy Value Units
HF -922.1264342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9959 1.8089 1.9012 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5001 -93.3915 -93.4539 3.1958 0.9371 -2.6448

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -922.165595829 Eh

Energy Value Units
HF -922.1655958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9317 1.8178 1.8974 3.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4736 -93.1592 -93.1505 3.1871 0.9739 -2.6535

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