GENERAL INFO

Title: prothiocarb_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398437
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H18N2OS
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: -898.838211169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7144 1.6665 -1.3768 2.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5152 -74.5524 -90.1576 -6.1504 -5.3834 -2.3040

JOB |

Energies

Energy Value Units
SCF Done: -898.838211169 Eh
Zero-point correction 0.262444 Eh
Thermal correction to Energy 0.277532 Eh
Thermal correction to Enthalpy 0.278476 Eh
Thermal correction to Gibbs Free Energy 0.218468 Eh
Sum of electronic and zero-point Energies -898.575767 Eh
Sum of electronic and thermal Energies -898.560679 Eh
Sum of electronic and thermal Enthalpies -898.559735 Eh
Sum of electronic and thermal Free Energies -898.619743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7144 1.6665 -1.3768 2.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5152 -74.5524 -90.1576 -6.1504 -5.3834 -2.3040

JOB |

Energies

Energy Value Units
SCF Done: -898.838211169 Eh

Energy Value Units
HF -898.8382112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7144 1.6665 -1.3768 2.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5152 -74.5524 -90.1576 -6.1504 -5.3834 -2.3040

JOB |

Energies

Energy Value Units
SCF Done: -898.838211169 Eh

Energy Value Units
HF -898.8382112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7144 1.6665 -1.3768 2.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5152 -74.5524 -90.1576 -6.1504 -5.3834 -2.3040

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -898.876276470 Eh

Energy Value Units
HF -898.8762765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6677 1.6530 -1.4303 2.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3294 -74.5010 -89.7375 -6.1276 -5.2041 -2.2731

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