GENERAL INFO

Title: isoprothiolane_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398466
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: -1565.74510731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8478 0.6962 -2.1531 6.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1181 -111.7772 -127.2659 -11.2718 4.1364 -3.6930

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Energies

Energy Value Units
SCF Done: -1565.74510731 Eh
Zero-point correction 0.287411 Eh
Thermal correction to Energy 0.307793 Eh
Thermal correction to Enthalpy 0.308737 Eh
Thermal correction to Gibbs Free Energy 0.236407 Eh
Sum of electronic and zero-point Energies -1565.457696 Eh
Sum of electronic and thermal Energies -1565.437315 Eh
Sum of electronic and thermal Enthalpies -1565.436371 Eh
Sum of electronic and thermal Free Energies -1565.508700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8478 0.6962 -2.1531 6.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1181 -111.7771 -127.2659 -11.2718 4.1364 -3.6930

JOB |

Energies

Energy Value Units
SCF Done: -1565.74510731 Eh

Energy Value Units
HF -1565.7451073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8478 0.6962 -2.1531 6.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1181 -111.7772 -127.2659 -11.2718 4.1364 -3.6930

JOB |

Energies

Energy Value Units
SCF Done: -1565.74510731 Eh

Energy Value Units
HF -1565.7451073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8478 0.6962 -2.1531 6.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1181 -111.7772 -127.2659 -11.2718 4.1364 -3.6930

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1565.81061649 Eh

Energy Value Units
HF -1565.8106165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7980 0.7247 -2.2169 6.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3241 -111.6662 -126.8118 -11.1622 4.0718 -3.7758

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