GENERAL INFO

Title: cycloate_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369603
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: -960.246309299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0765 -1.3423 0.0863 4.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3656 -96.3882 -96.0611 -10.4930 -3.3490 1.0003

JOB |

Energies

Energy Value Units
SCF Done: -960.246309299 Eh
Zero-point correction 0.310467 Eh
Thermal correction to Energy 0.326221 Eh
Thermal correction to Enthalpy 0.327165 Eh
Thermal correction to Gibbs Free Energy 0.266920 Eh
Sum of electronic and zero-point Energies -959.935843 Eh
Sum of electronic and thermal Energies -959.920088 Eh
Sum of electronic and thermal Enthalpies -959.919144 Eh
Sum of electronic and thermal Free Energies -959.979389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0765 -1.3423 0.0863 4.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3656 -96.3882 -96.0611 -10.4930 -3.3490 1.0003

JOB |

Energies

Energy Value Units
SCF Done: -960.246309299 Eh

Energy Value Units
HF -960.2463093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0765 -1.3423 0.0863 4.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3656 -96.3882 -96.0611 -10.4930 -3.3490 1.0003

JOB |

Energies

Energy Value Units
SCF Done: -960.246309299 Eh

Energy Value Units
HF -960.2463093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0765 -1.3423 0.0863 4.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3656 -96.3882 -96.0611 -10.4930 -3.3490 1.0003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -960.287171206 Eh

Energy Value Units
HF -960.2871712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0384 -1.3709 0.0736 4.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1630 -96.1805 -95.8241 -10.4489 -3.3420 1.0307

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