GENERAL INFO

Title: Dazomet_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351649
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: -1102.59688227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0867 4.8972 -1.3719 8.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1714 -65.7988 -69.0007 -7.9563 2.6804 0.1512

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Energies

Energy Value Units
SCF Done: -1102.59688227 Eh
Zero-point correction 0.154772 Eh
Thermal correction to Energy 0.164614 Eh
Thermal correction to Enthalpy 0.165558 Eh
Thermal correction to Gibbs Free Energy 0.119024 Eh
Sum of electronic and zero-point Energies -1102.442110 Eh
Sum of electronic and thermal Energies -1102.432269 Eh
Sum of electronic and thermal Enthalpies -1102.431324 Eh
Sum of electronic and thermal Free Energies -1102.477858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0867 4.8972 -1.3719 8.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1714 -65.7988 -69.0007 -7.9563 2.6804 0.1512

JOB |

Energies

Energy Value Units
SCF Done: -1102.59688227 Eh

Energy Value Units
HF -1102.5968823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0867 4.8972 -1.3719 8.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1714 -65.7988 -69.0007 -7.9563 2.6804 0.1512

JOB |

Energies

Energy Value Units
SCF Done: -1102.59688227 Eh

Energy Value Units
HF -1102.5968823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0867 4.8972 -1.3719 8.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1714 -65.7988 -69.0007 -7.9563 2.6804 0.1512

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1102.62901024 Eh

Energy Value Units
HF -1102.6290102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0579 4.8244 -1.3674 8.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6725 -65.6498 -68.8001 -7.7719 2.6145 0.1223

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