GENERAL INFO

Title: cycloate_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369605
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: -960.245236325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8103 -1.8543 0.4835 4.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5911 -98.9083 -96.4046 10.9031 -2.9208 0.6942

JOB |

Energies

Energy Value Units
SCF Done: -960.245236325 Eh
Zero-point correction 0.310455 Eh
Thermal correction to Energy 0.326365 Eh
Thermal correction to Enthalpy 0.327309 Eh
Thermal correction to Gibbs Free Energy 0.266247 Eh
Sum of electronic and zero-point Energies -959.934781 Eh
Sum of electronic and thermal Energies -959.918872 Eh
Sum of electronic and thermal Enthalpies -959.917927 Eh
Sum of electronic and thermal Free Energies -959.978989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8103 -1.8543 0.4835 4.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5911 -98.9083 -96.4046 10.9031 -2.9208 0.6942

JOB |

Energies

Energy Value Units
SCF Done: -960.245236325 Eh

Energy Value Units
HF -960.2452363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8103 -1.8543 0.4835 4.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5911 -98.9083 -96.4046 10.9031 -2.9208 0.6942

JOB |

Energies

Energy Value Units
SCF Done: -960.245236325 Eh

Energy Value Units
HF -960.2452363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8103 -1.8543 0.4835 4.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5911 -98.9083 -96.4046 10.9031 -2.9208 0.6942

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -960.286186555 Eh

Energy Value Units
HF -960.2861866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7669 -1.8888 0.4879 4.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4104 -98.6753 -96.1561 10.8966 -2.9187 0.6677

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