GENERAL INFO

Title: cycloate_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369602
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: -960.244296740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7394 3.0773 1.7369 3.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3817 -98.1573 -96.7691 2.7280 0.4162 -1.0834

JOB |

Energies

Energy Value Units
SCF Done: -960.244296740 Eh
Zero-point correction 0.310514 Eh
Thermal correction to Energy 0.326360 Eh
Thermal correction to Enthalpy 0.327305 Eh
Thermal correction to Gibbs Free Energy 0.266714 Eh
Sum of electronic and zero-point Energies -959.933783 Eh
Sum of electronic and thermal Energies -959.917936 Eh
Sum of electronic and thermal Enthalpies -959.916992 Eh
Sum of electronic and thermal Free Energies -959.977583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7394 3.0773 1.7369 3.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3817 -98.1573 -96.7691 2.7280 0.4162 -1.0834

JOB |

Energies

Energy Value Units
SCF Done: -960.244296740 Eh

Energy Value Units
HF -960.2442967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7394 3.0773 1.7369 3.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3817 -98.1573 -96.7691 2.7280 0.4162 -1.0834

JOB |

Energies

Energy Value Units
SCF Done: -960.244296740 Eh

Energy Value Units
HF -960.2442967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7394 3.0773 1.7369 3.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3817 -98.1573 -96.7691 2.7280 0.4162 -1.0834

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -960.285158854 Eh

Energy Value Units
HF -960.2851589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6802 3.0662 1.7305 3.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1475 -97.9229 -96.4898 2.6629 0.3999 -1.0465

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