GENERAL INFO

Title: isoprothiolane_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398465
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H18O4S2
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: -1565.74523976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4027 2.0091 -2.0082 6.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3999 -115.0698 -128.0388 6.0480 -4.9905 -2.9318

JOB |

Energies

Energy Value Units
SCF Done: -1565.74523976 Eh
Zero-point correction 0.287211 Eh
Thermal correction to Energy 0.307681 Eh
Thermal correction to Enthalpy 0.308626 Eh
Thermal correction to Gibbs Free Energy 0.235625 Eh
Sum of electronic and zero-point Energies -1565.458029 Eh
Sum of electronic and thermal Energies -1565.437558 Eh
Sum of electronic and thermal Enthalpies -1565.436614 Eh
Sum of electronic and thermal Free Energies -1565.509615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4027 2.0091 -2.0082 6.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3999 -115.0698 -128.0388 6.0480 -4.9905 -2.9318

JOB |

Energies

Energy Value Units
SCF Done: -1565.74523976 Eh

Energy Value Units
HF -1565.7452398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4027 2.0091 -2.0082 6.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3999 -115.0698 -128.0388 6.0480 -4.9905 -2.9318

JOB |

Energies

Energy Value Units
SCF Done: -1565.74523976 Eh

Energy Value Units
HF -1565.7452398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4027 2.0091 -2.0082 6.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3999 -115.0698 -128.0388 6.0480 -4.9905 -2.9318

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1565.81071261 Eh

Energy Value Units
HF -1565.8107126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3670 2.0274 -2.0607 6.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6736 -114.9225 -127.5649 5.9529 -4.9411 -2.9792

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