GENERAL INFO

Title: Dazomet_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351650
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H10N2S2
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1102.59688230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0874 4.8973 -1.3722 8.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1687 -65.8007 -69.0012 7.9571 -2.6803 0.1524

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Energies

Energy Value Units
SCF Done: -1102.59688230 Eh
Zero-point correction 0.154773 Eh
Thermal correction to Energy 0.164613 Eh
Thermal correction to Enthalpy 0.165557 Eh
Thermal correction to Gibbs Free Energy 0.119030 Eh
Sum of electronic and zero-point Energies -1102.442109 Eh
Sum of electronic and thermal Energies -1102.432269 Eh
Sum of electronic and thermal Enthalpies -1102.431325 Eh
Sum of electronic and thermal Free Energies -1102.477853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0874 4.8973 -1.3722 8.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1687 -65.8006 -69.0012 7.9571 -2.6803 0.1524

JOB |

Energies

Energy Value Units
SCF Done: -1102.59688230 Eh

Energy Value Units
HF -1102.5968823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0874 4.8973 -1.3722 8.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1687 -65.8007 -69.0012 7.9571 -2.6803 0.1524

JOB |

Energies

Energy Value Units
SCF Done: -1102.59688230 Eh

Energy Value Units
HF -1102.5968823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0874 4.8973 -1.3722 8.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1687 -65.8007 -69.0012 7.9571 -2.6803 0.1524

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1102.62900923 Eh

Energy Value Units
HF -1102.6290092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0585 4.8244 -1.3678 8.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6699 -65.6516 -68.8006 7.7727 -2.6145 0.1235

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