GENERAL INFO

Title: cycloate_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369604
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21NOS
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: -960.246411420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0584 -0.9292 0.9891 4.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6069 -94.7396 -97.3823 -10.5057 3.7043 0.5307

JOB |

Energies

Energy Value Units
SCF Done: -960.246411420 Eh
Zero-point correction 0.310572 Eh
Thermal correction to Energy 0.326298 Eh
Thermal correction to Enthalpy 0.327242 Eh
Thermal correction to Gibbs Free Energy 0.267081 Eh
Sum of electronic and zero-point Energies -959.935839 Eh
Sum of electronic and thermal Energies -959.920113 Eh
Sum of electronic and thermal Enthalpies -959.919169 Eh
Sum of electronic and thermal Free Energies -959.979331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0584 -0.9292 0.9891 4.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6069 -94.7396 -97.3823 -10.5057 3.7043 0.5307

JOB |

Energies

Energy Value Units
SCF Done: -960.246411420 Eh

Energy Value Units
HF -960.2464114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0584 -0.9292 0.9891 4.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6069 -94.7396 -97.3823 -10.5057 3.7043 0.5307

JOB |

Energies

Energy Value Units
SCF Done: -960.246411420 Eh

Energy Value Units
HF -960.2464114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0584 -0.9292 0.9891 4.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6069 -94.7396 -97.3823 -10.5057 3.7043 0.5307

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -960.287290808 Eh

Energy Value Units
HF -960.2872908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0206 -0.9608 0.9852 4.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4086 -94.5259 -97.1481 -10.4677 3.6767 0.4986

Report data Creative Commons License
This HTML file Creative Commons License